FAES: Factors of Atomic Electron Scattering

A computational tool which (a) enables Gaussian parameterization of elastic electron scattering factors [International Tables for Crystallography, Volume C, pp. 263-281 (2004)] into six analytical approximations and (b) derives fractionally charged scattering factors by computing weighted sums of adjacent integral neighbors. Curve-fitting is treated as a nonlinear least-squares optimization problem and implemented using a Levenberg-Marquardt algorithm in MATLAB.

Supported approximations include:


where j = 4 or 5. Inclusion of the charge-correction term given by Peng [Acta Cryst. A54, 481-485 (1998)] yields a superior statistical fit for ionic electron scattering factors; however, this term is unsupported by crystallographic refinement programs like PHENIX, REFMAC, and SHELXL. For PHENIX, select 5 Gaussians + c; for REFMAC, 5 Gaussians; and for SHELXL, 4 Gaussians.

Front Page



4 Gaussians f(s) = a1*exp(-b1*(s^2))+a2*exp(-b2*(s^2))+a3*exp(-b3*(s^2))+a4*exp(-b4*(s^2))


Print: PDF CSV TSV


Za1a2a3a4a5b1b2b3b4b5cRMSE
H10.1290.0360.1270.236037.7370.5533.77213.518000.001

H-11-37.647-4.3910.351-13.95401537.902177.2435.666553.026000.013

He20.0780.040.1250.174019.1910.3092.0536.989000

Li31.390.1190.3941.3790117.0350.5886.08336.687000.003

Li1+323.4450.31.3446.070697.3331.66126.504160.375000.017

Be41.0650.1180.4391.428066.1440.4614.48521.589000.002

Be2+447.4410.4862.89912.5920719.5692.26130.72171.613000.028

B50.7650.130.5211.377051.7830.4193.92716.688000.002

C60.60.1360.5471.225040.9380.3743.27813.013000.001

N70.4820.1350.5191.075031.5260.3242.60710.017000.001

O80.3920.1440.5110.937025.6750.3062.2728.27000.001

O-18-23.2280.3831.281-5.6990684.6870.826.889157.036000.014

F90.3090.1520.5190.822022.0050.2892.0627.261000.001

F-19-65.246-5.4741.383-16.44101913.852150.3353.163573.682000.056

Ne100.2560.1580.5040.733019.190.2721.8416.313000

Na111.9720.3310.9851.4830118.2590.4934.08131.374000.006

Na1+1121.9880.6471.3144.930591.3090.92610.171111.463000.03

Mg121.9580.3250.9221.998080.5470.4463.57224.183000.005

Mg2+1245.9550.8982.42411.3910661.6781.25320.279143.191000.044

Al131.9130.3590.9742.638080.50.4543.7823.357000.006

Al3+1370.0971.0443.94618.0030691.1471.46625.606157.56000.052

Si141.7620.3620.9742.725064.4410.4283.55319.406000.005

Si4+1493.8141.1495.41424.390699.9611.55627.251162.042000.064

P151.5670.3540.9412.622049.6070.3943.18915.68000.004

S161.390.3480.9152.506040.1690.3652.8913.043000.003

Cl171.2320.3410.8932.391033.6120.3392.62511.095000.002

Cl-117-120.6363.2870.666-21.07102803.5389.2760.647429.353000.118

Ar181.0750.3410.92.263028.970.3232.4879.764000.002

K193.5320.5662.4142.4570150.8360.5075.76831.814000.015

K1+1921.4040.8133.1194.6030551.3890.7298.78892.632000.04

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ca203.880.5472.2813.1940109.540.475.04829.73000.012

Ca2+2043.9721.0163.3389.8630590.9140.87910.27111.139000.06

Sc213.4310.5392.2113.117098.1190.4444.57426.467000.011

Sc3+2167.9221.5563.95916.3290637.9381.40815.853132.285000.072

Ti223.0780.5392.1582.992090.5520.4284.22324.193000.01

Ti2+2244.3911.3783.30510.2050605.2981.17211.843117.047000.057

Ti3+2268.1021.6363.96716.4360640.9571.41116.042133.181000.073

Ti4+2292.4431.8435.14223.0980669.2821.62620.734146.166000.085

V232.7920.5422.1092.854084.5610.4143.93222.411000.009

V2+2343.7531.1733.2499.7250583.1320.8859.79107.432000.064

V3+2368.0611.73.93316.3670639.2961.39816.111132.795000.073

V5+23116.3152.0256.55829.6930684.5151.73424.066154.335000.095

Cr241.9890.5482.0722.352087.8610.4033.69820.054000.009

Cr2+2444.3481.4933.17310.1630603.761.1611.729116.79000.058

Cr3+2468.0551.7473.88216.3340638.5591.37416.077132.403000.073

Mn252.3540.5552.0132.579075.2910.3943.48519.714000.008

Mn2+2543.6991.2573.1069.6740581.4890.8719.523106.837000.065

Mn3+2568.1031.7933.84416.3970640.241.35216.202132.923000.074

Mn4+2592.1671.9685.04922.9180665.2331.51320.603144.881000.085

Fe262.1770.5631.9662.453071.6210.3873.30718.67000.007

Fe2+2643.6871.2923.0299.6620581.1410.8619.421106.746000.065

Fe3+2667.1621.6033.6515.7010618.911.09113.661123.602000.082

Co272.0320.5711.9162.33068.1950.3783.14217.663000.007

Co2+2743.6611.3232.9529.6440580.5450.8489.327106.584000.065

Co3+2767.9211.8563.75116.3740639.0111.29616.389132.955000.074

Ni281.890.5821.872.221065.3050.3733.00916.917000.007

Ni2+2843.6541.3482.8779.6340580.2530.8339.246106.515000.065

Ni3+2868.271.8823.72116.4740642.8791.2716.593133.781000.074

Cu291.3550.5931.8361.81070.8640.3682.89915.669000.006

Cu1+2921.111.1282.5344.4190532.7560.6736.70384.838000.045

Za1a2a3a4a5b1b2b3b4b5cRMSE
Cu2+2944.6031.6772.79510.2610609.5841.07911.833118.487000.058

Zn301.6650.61.7762.018060.120.362.76915.492000.006

Zn2+3043.6551.3952.7339.6310580.4030.8059.176106.588000.065

Ga311.9310.6711.8492.649074.5030.3883.02419.106000.008

Ga3+3168.0621.9163.60316.3890640.2911.17816.907133.581000.072

Ge322.0390.6681.772.894062.7740.3752.85217.377000.007

Ge4+3292.5232.0244.80823.2710670.2851.22820.484145.151000.084

As332.0150.6511.6652.985050.6420.3552.61115.035000.006

Se341.960.6351.573.036042.4350.3382.40113.14000.005

Br351.8610.6241.4953.075036.7860.3232.24411.727000.004

Br-135-121.4344.5031.531-22.06802886.03511.3060.772469.988000.109

Kr361.7480.6221.4383.087032.4610.3132.13710.616000.003

Rb374.3531.0172.8713.5140154.5330.4855.12225.929000.022

Rb1+3720.8891.3764.1684.5510517.7410.6588.75875.721000.052

Sr385.1351.012.9384.0070116.2920.474.96326.868000.019

Sr2+3843.4331.5084.4999.5260572.4290.7089.667102.522000.07

Y394.6420.9762.8714.159099.2980.4454.56724.096000.017

Y3+3966.1641.6534.83914.8770593.6820.76610.642111.893000.089

Zr404.1510.9572.8524.178089.7310.4264.31222.129000.015

Zr4+4088.8321.8315.32620.4060606.8340.8412.06118.203000.108

Nb412.9850.9372.8223.909085.6350.4094.06919.497000.013

Nb3+4165.6141.6975.08914.6280583.5550.75410.283107.761000.093

Nb5+41112.1422.0636.06626.3730622.5540.94614.178125.342000.126

Mo422.6250.9342.8663.825082.5930.43.95918.676000.012

Mo3+4265.6041.7275.14114.5420581.8180.75310.108106.792000.096

Mo5+42112.0112.0636.10426.210619.4790.92313.553123.537000.126

Mo6+42136.0722.317.10932.7550639.791.06316.752133.099000.141

Tc433.1140.9292.8943.897074.660.3893.82818.356000.012

Ru442.20.9162.8733.548074.5170.3773.64316.48000.011

Ru3+4465.2521.7475.14714.3840576.7050.7329.45104.994000.097

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ru4+4488.3721.9355.52200597.490.81911113.874000.115

Rh451.9320.9212.9583.413075.3030.3713.60316.371000.014

Rh3+4565.2141.7655.11214.3240575.1930.7259.174104.318000.097

Rh4+4588.3021.965.48719.8940595.4870.81310.722112.857000.116

Pd461.4130.7842.1753.199037.3950.312.5889.848000.005

Pd2+4642.7591.6234.8359.1390549.8670.6517.85892.114000.079

Pd4+4687.9081.9865.43819.7780592.0890.80810.466111.946000.118

Ag471.7130.9072.9393.105070.450.3533.32514.732000.009

Ag1+4720.4031.4464.5354.4810490.0070.5676.52164.417000.058

Ag2+4742.7021.6374.779.0850548.6630.6447.61192.04000.079

Cd482.190.9062.9453.183062.4720.3473.22514.804000.009

Cd2+4842.7481.6534.6939.0510548.6020.6397.38292.045000.079

In492.6250.9673.2043.626076.060.3653.46118.415000.012

In3+4965.0921.8584.84714.1690571.6950.7088.314102.705000.101

Sn502.8820.9533.1153.901066.5580.3543.26917.617000.011

Sn2+5042.251.7924.8739.0880533.280.6697.80183.815000.088

Sn4+5087.6592.0985.08319.5070586.3660.7919.608109.281000.121

Sb512.9750.9312.9874.073056.3360.343.04716.205000.009

Sb3+5165.1972.055.25614.250570.9320.7569.239101.23000.107

Sb5+51110.9722.4655.75925.5050606.7580.92812.353118.599000.139

Te523.0740.9052.8414.167048.1290.3252.81714.617000.008

I532.9290.8922.7454.334043.2680.3152.66313.708000.007

I-153-122.7636.912.734-23.90603032.17114.3651.01542.917000.133

Xe542.8720.8752.634.412038.5840.3052.49812.603000.006

Cs555.6411.2953.875.6630168.7820.4454.32524.179000.033

Cs1+5519.821.8035.3755.4630456.0750.6167.31347.623000.073

Ba567.1251.3153.9335.8610128.3650.4464.31324.199000.031

Ba2+5642.472.1386.259.1920537.9740.7229.26485.156000.094

La576.8221.0973.626.2040106.4240.3783.43620.312000.043

La3+5765.222.36.62314.350573.3630.76810.063102.573000.109

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ce585.851.3764.1245.9910113.7770.454.42425.207000.04

Ce3+5865.1362.3096.5414.3010572.0850.7579.844102.317000.108

Ce4+5887.7342.4446.97119.6830589.0030.80710.758110.645000.125

Pr596.4091.3343.8825.3060117.3980.434.04822.279000.029

Pr3+5965.2052.3196.44714.2960572.4910.7489.645102.274000.108

Pr4+5987.9432.4596.86719.690589.7560.79810.577110.447000.125

Nd606.2281.3443.8545.1290114.8340.4263.96921.81000.028

Nd3+6065.1482.3286.35114.2510571.6280.7389.461102.115000.108

Pm616.0251.363.8434.9630112.8560.4243.92721.6000.027

Pm3+6165.0242.3346.24714.2010570.2990.7289.275101.794000.107

Sm625.8581.3663.8014.8190110.7240.423.84321.183000.027

Sm3+6264.9962.3416.14614.1590569.2630.7189.108101.522000.107

Eu635.6041.3923.824.7210110.9280.4213.84521.594000.025

Eu2+6342.5342.2075.7599.0650541.8270.6658.12587.869000.089

Eu3+6365.0312.3496.04414.1410569.4910.718.958101.394000.107

Gd645.2171.4053.7874.816096.5120.4153.81620.72000.023

Gd3+6464.9622.3575.94414.120568.3850.7018.818101.186000.107

Tb655.2841.4133.7664.4520107.3880.4153.7421.13000.026

Tb3+6565.0892.3655.84714.1510568.9530.6938.693101.057000.107

Dy665.1821.4213.7094.2850103.8070.4113.67220.495000.024

Dy3+6664.7372.3695.74814.0510566.0750.6848.556100.659000.106

Ho675.0121.3793.5444.412086.9530.3933.41418.523000.019

Ho3+6764.8032.3785.65814.030566.1890.6768.458100.646000.106

Er684.8941.4433.6394.0610100.7110.4053.58120.167000.023

Er3+6864.9482.3875.5714.0680567.980.678.37100.894000.106

Tm694.7741.453.5953.949098.690.4013.52319.872000.022

Tm3+6964.7942.3925.4814.0290566.4240.6628.269100.59000.106

Yb704.6241.4633.5693.861098.0540.3993.49819.9000.021

Yb2+7042.3342.2465.1348.9310539.7140.6117.30588.702000.086

Yb3+7064.8572.45.39514.040566.9030.6558.193100.686000.106

Za1a2a3a4a5b1b2b3b4b5cRMSE
Lu714.451.4443.4784.079084.6640.3893.35118.906000.019

Lu3+7164.8532.4035.31114.0190566.6290.6478.1100.454000.106

Hf724.1041.4273.3964.224076.010.3793.22117.769000.017

Hf4+7287.292.585.60919.2410580.2390.699.156106.756000.126

Ta733.7481.4183.3444.32070.2070.3723.13116.85000.016

Ta5+73109.9012.7856.08924.7220592.4460.74110.592112.367000.146

W743.4521.4083.2954.366065.570.3653.04315.906000.015

W6+74133.513.0126.81730.7050608.6690.80112.476118.938000.165

Re753.2481.3913.2314.373060.6080.3562.93414.832000.013

Os763.0241.3813.194.37056.9820.3482.85514.011000.012

Os4+7687.2182.6436.10519.1880578.1310.6769.24105.412000.131

Ir772.8111.3763.1664.348054.2230.3432.79713.352000.011

Ir3+7764.5382.55.94713.8910559.4550.6298.25296.897000.112

Ir4+7787.022.6436.17519.0830575.7890.6689.112104.72000.131

Pt782.1741.3483.0664.212050.3870.3322.65712.009000.01

Pt2+7842.1372.3565.8068.9030529.1690.5847.37682.518000.093

Pt4+7887.22.7636.24419.1190578.3340.6949.592106.04000.155

Au791.9941.3453.0644.163048.630.3272.61811.55000.009

Au1+7920.0872.1325.54.8020467.1650.5216.19253.162000.07

Au3+7964.7382.5016.02613.8860560.8030.6167.99197.01000.112

Hg802.271.3573.1344.195047.9920.3262.64111.706000.009

Hg1+8019.8582.1345.5385.0190459.340.5166.1250.944000.071

Hg2+8042.0742.355.8458.8070529.0020.5717.09883.251000.092

Tl812.611.473.6134.392064.4970.3493.06514.762000.013

Tl1+8119.8622.1415.5935.1760456.4840.5126.07748.994000.072

Tl3+8164.4372.4946.02913.7650557.8360.6027.65796.348000.112

Pb822.9091.4693.6364.573060.2550.3453.0314.85000.013

Pb2+8241.8582.4076.0818.8540520.1040.5737.2378.061000.097

Pb4+8286.7752.6496.25418.8720571.4120.6358.317102.692000.133

Bi833.1921.4653.6444.784056.7750.342.98214.85000.012

Za1a2a3a4a5b1b2b3b4b5cRMSE
Bi3+8364.122.586.35913.6890551.160.6117.95393.36000.117

Bi5+83109.2912.8436.5924.170582.5470.6799.257107.544000.155

Po843.4621.4353.5394.91050.4240.332.8313.958000.011

At853.5291.4133.4595.057045.6840.3212.7113.301000.01

Rn863.431.43.4115.244042.340.3152.62812.899000.009

Fr875.5171.7764.6946.6630155.2540.3984.01623.122000.035

Ra887.2441.7624.6786.810120.8720.3923.91122.345000.033

Ra2+8841.3512.6417.2099.130504.4520.5968.00969.61000.111

Ac897.041.7354.6017.0510102.2980.3823.74921.186000.03

Ac3+8964.1082.847.71613.7470547.1570.6398.89590.147000.129

Th906.5941.7064.5097.251089.5010.3723.58519.932000.027

Pa916.3461.734.6356.803095.8710.3743.63419.828000.028

U925.9911.7414.76.66095.1730.3733.62819.64000.027

U3+9264.0692.8577.77713.6730546.6910.6258.46490.329000.128

U4+9286.5452.9878.06118.8010567.1540.6569.108100.406000.145

U6+92132.1083.2698.87229.6950592.7820.72610.702111.923000.181

Np935.861.7284.6726.45091.5110.3673.52818.791000.026

Pu945.6151.754.7895.9870100.8750.3683.56518.854000.027

Am955.4181.754.8045.816098.6320.3653.51318.476000.027

Cm965.2951.7294.725.923086.3260.3583.38217.716000.024

Bk975.1611.7294.725.75084.2940.3553.32717.349000.024

Cf985.4711.6284.3735.464072.9110.3292.95714.58000.029

5 Gaussians + scalar constant f(s) = a1*exp(-b1*(s^2))+a2*exp(-b2*(s^2))+a3*exp(-b3*(s^2))+a4*exp(-b4*(s^2))+a5*exp(-b5*(s^2))+c


Print: PDF CSV TSV


Za1a2a3a4a5b1b2b3b4b5cRMSE
H10.0980.267-0.0060.141-10.2547.31615.011252.9873.601-0.00110.2770.001

H-11-2.453-27.0170.109-8.9390.304134.1041054.392.218374.59712.0190.0110.001

He20.1440.1580.0190.076-4.72711.9723.97430.4081.128-04.7470

Li31.5090.5380.9680.221-15.60751.8413.909137.2412.356-0.00115.6580.001

Li1+324.4861.813-95.1760.4456.952785.53544.319-05.384206.34595.2560.009

Be41.4120.6680.6980.22-12.03230.4939.59478.2911.861-0.00112.0870.001

Be2+449.5453.932-91.0850.85414.43812.30650.286-07.269221.13891.2010.015

B51.2490.7520.4850.244-10.7223.2487.73262.0961.72-0.00110.7840

C61.0580.7780.3420.263-7.85918.8726.35151.2281.528-0.0017.9260

N70.880.7030.2840.275-5.51314.4045.1138.6441.352-0.0015.5830

O80.7020.7150.1880.302-5.59213.034.69133.4451.266-0.0025.6680

O-18-2.941-26.6660.568-8.9271.122110.9731012.8451.886342.1229.0840.0720.002

F90.6010.6510.1520.316-5.37411.0624.08928.1741.19-0.0025.4550

F-19-2.581-26.0270.55-8.4110.97491.814948.9811.635302.5187.4770.0730.002

Ne100.4470.6230.1130.373-5.58810.4714.15225.0321.254-0.0025.6840

Na111.6850.8151.4430.684-17.30447.9439.288138.8481.983-0.00117.4530.002

Na1+1123.791.57-105.8611.0456.365725.95730.94-03.358174.942106.0750.013

Mg122.1480.9041.3480.654-15.14535.0818.79495.2461.795-0.00115.2980.001

Mg2+1248.3453.325-137.3561.15213.358757.81438.263-03.837191.438137.610.02

Al132.6091.2231.2050.681-17.40334.5339.94699.7731.809-0.00117.5730.002

Al3+1374.0725.81-216.7711.49121.435805.60649.066-0.0016.381217.906217.2010.024

Si142.5731.3471.0840.65-6.728.5278.91279.6931.67-0.0046.8740.001

Si4+1499.2678.07-127.1221.929.177820.02552.227-0.0017.507225.85127.60.029

P152.4041.3750.9190.615-13.37423.0797.6861.6211.523-0.00213.5490.001

S162.2341.3810.7830.585-10.50419.2336.67950.2191.411-0.00210.6810.001

Cl172.0651.3890.6650.563-17.76316.4825.90142.3481.303-0.00117.940.001

Cl-117-8.385-127.0841.025-31.0073.187236.5853715.5571.725966.44412.8210.1220.018

Ar181.9121.3730.5870.534-13.63714.2115.16636.0371.191-0.00113.8120

K192.5082.4392.6221.137-83.97257.71310.64179.6552.401-0.00184.2470.005

K1+1923.2172.523-169.9241.9155.905679.67419.568-03.834151.502170.2670.018

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ca203.5142.2552.761.11-14.22246.029.367129.4422.199-0.00314.4930.004

Ca2+2047.6713.394-112.0422.34212.795728.52530.172-0.0014.412175.857112.4280.026

Sc213.2962.1682.4321.134-30.90840.7178.767116.0672.112-0.00131.1820.003

Sc3+2173.1155.462-247.1882.67220.681780.21243.643-0.0015.62204.565247.760.026

Ti223.0962.0982.1221.179-12.63537.9248.458108.5522.055-0.00312.9140.003

Ti2+2248.2213.625-105.62.54813.258752.89935.963-0.0025.032188.873106.1640.021

Ti3+2273.7455.516-125.5172.68220.974788.82143.521-0.0025.454206.416126.1140.027

Ti4+2298.6637.511-139.5442.80228.218797.22646.584-0.0015.793212.013140.1640.032

V232.8882.0141.8951.221-12.42135.5568.174102.1022.007-0.00312.7070.003

V2+2347.5363.422-113.532.38712.674722.71329.254-0.0013.887172.872113.9480.026

V3+2373.1775.403-125.3432.64520.601776.89342.187-0.0025.211202.001125.9570.027

V5+23123.1899.59-161.5472.9835.599802.44848.247-0.0016.064216.086162.220.039

Cr242.1071.9641.3631.244-28.08733.7757.853107.9951.935-0.00128.3760.003

Cr2+2448.1813.573-109.5212.51213.26751.67735.593-0.0024.698188.458110.1260.022

Cr3+2473.1215.378-259.6332.62620.527774.97341.971-0.0015.068201.168260.2710.027

Mn252.521.8621.5851.248-26.37931.4987.48191.2921.849-0.00226.6710.002

Mn2+2547.4813.336-114.6922.36212.627720.56528.938-0.0013.605171.796115.1340.027

Mn3+2573.3135.372-55.7112.59720.624777.941.899-0.0044.941201.53356.3730.028

Mn4+2597.8767.326-149.1942.72527.746785.15144.858-0.0025.308207.086149.8860.034

Fe262.3711.7951.4321.27-25.25330.3497.387.7961.797-0.00225.550.002

Fe2+2647.4673.291-116.7932.3412.617719.96528.88-0.0013.487171.472117.2490.027

Fe3+2672.0734.889-134.4122.45519.66744.82734.989-0.0013.77184.501134.8920.033

Co272.2391.7181.3141.28-24.82829.047.05284.3391.744-0.00225.1310.002

Co2+2747.4253.249-118.0392.31212.597718.95228.84-0.0013.375171.1118.5070.027

Co3+2772.8875.315-135.9192.51120.506772.96241.468-0.0024.708200.054136.6270.028

Ni282.0971.6511.2211.291-9.54927.9076.88280.691.691-0.0049.8560.002

Ni2+2847.413.208-119.492.28212.586718.40828.859-0.0013.279170.884119.9710.027

Ni3+2873.385.298-137.6212.46520.55776.15541.377-0.0024.616199.952138.3520.028

Cu291.5111.590.8951.29-9.70927.4476.62789.0251.634-0.00410.0220.002

Cu1+2923.1572.049-185.5832.0825.856674.75820.002-02.817148.973186.0390.018

Za1a2a3a4a5b1b2b3b4b5cRMSE
Cu2+2948.643.435-118.3872.30913.361758.52536.132-0.0024.155189.279119.1010.022

Zn301.8721.5211.0781.274-21.85625.5226.37774.2351.575-0.00222.1740.001

Zn2+3047.4433.152-122.0662.21312.602719.28229.099-0.0013.115171.129122.5750.027

Ga312.5121.6691.1851.395-28.62430.7417.76795.7271.676-0.00228.970.002

Ga3+3172.7225.238-285.9312.31520.312767.62741.111-0.0014.402198.112286.7270.028

Ge322.7551.6831.2441.348-10.94526.9847.36979.3551.587-0.00411.2910.002

Ge4+3296.5246.363-134.2522.32626.369752.01239.046-0.0024.458187.662135.0730.044

As332.8451.6511.2121.275-8.94622.6886.63763.331.465-0.0059.2840.001

Se342.8591.6251.1721.215-18.05119.4866.07352.5631.369-0.00218.3840.001

Br352.8381.6571.061.173-15.21917.4885.7546.0211.297-0.00315.550.001

Br-135-9.525-127.671.896-32.3074.293279.3933853.8681.6421063.34614.920.2330.028

Kr362.7751.7370.9151.139-14.01516.1625.54441.5181.24-0.00314.3460.001

Rb372.8933.4873.3071.606-58.70853.39410.892185.7211.945-0.00159.1880.007

Rb1+3722.7883.863-119.5822.1775.593646.46516.333-0.0012.826134.927120.1690.022

Sr384.1033.3313.6551.543-21.80847.2699.706139.5661.827-0.00322.2810.006

Sr2+3846.6264.12-157.7392.66211.945686.71721.072-0.0013.464154.868158.3930.033

Y394.1733.293.231.507-19.95240.8218.957120.5591.748-0.00320.420.005

Y3+3971.3855.072-389.053.11318.925720.43528.058-04.014170.877389.7610.041

Zr404.0473.2752.8631.498-45.2736.6758.47109.1511.72-0.00245.7440.005

Zr4+4095.9286.593-216.8523.40326.089741.57133.837-0.0014.328182.663217.6010.047

Nb413.3523.3172.0391.486-18.14932.598.043106.3091.684-0.00418.6260.004

Nb3+4170.9835.313-196.3623.33318.844716.55427.948-0.0014.024170.254197.0940.041

Nb5+41120.9068.449-233.9633.6233.492759.00237.934-0.0014.528191.873234.7410.053

Mo423.1733.3061.7941.499-42.35130.6457.736101.8191.679-0.00242.8360.004

Mo3+4271.2695.389-196.63.43418.973721.20728.256-0.0014.008172.164197.3420.04

Mo5+42120.3958.196-231.7163.70832.902748.99136.575-0.0014.481186.758232.5030.057

Mo6+42145.5710.298-104.2693.78840.565766.16640.04-0.0024.642196.073105.0710.058

Tc433.4863.2532.0991.521-17.48530.0377.44591.8571.669-0.00417.9750.004

Ru442.7973.2481.4911.523-16.63627.297.09693.3741.641-0.00417.1290.003

Ru3+4470.8475.205-196.4153.59418.801715.20627.774-0.0013.929169.8197.1730.041

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ru4+4496.076.657-218.8133.76426.07741.02233.155-0.0014.19181.803219.5980.048

Rh452.6373.3041.1241.658-19.00329.6767.405103.9881.748-0.00419.5190.01

Rh3+4570.7975.122-195.633.65318.737713.47327.73-0.0013.871169.127196.3950.041

Rh4+4595.9266.589-217.1783.81125.898737.79332.927-0.0014.112180.461217.9690.048

Pd462.2952.80.7771.26-18.42216.3775.18349.4321.312-0.00318.8670.002

Pd2+4646.7374.06-171.0243.4712.016689.93222.03-0.0013.509156.003171.7640.033

Pd4+4695.5786.566-434.7723.85825.946737.28133.055-04.047180.884435.5710.047

Ag472.2713.0991.1541.632-37.93324.9456.53588.4671.649-0.00238.4450.003

Ag1+4722.6633.481-294.3173.1685.583641.0116.576-03.074132.634295.020.023

Ag2+4746.753.942-352.6773.52412.058691.45822.176-03.465156.931353.4240.033

Cd482.6162.9931.4691.641-35.27224.4946.24976.721.611-0.00235.7830.002

Cd2+4846.7413.818-169.2383.5512.002689.50922.101-0.0013.393156.233169.9910.033

In493.2763.0211.6631.924-19.43230.4097.19996.8031.798-0.00419.9780.003

In3+4971.3294.903-196.8233.79218.995721.93728.696-0.0013.617171.819197.6190.041

Sn503.6582.8951.8271.932-18.37627.8366.92183.1151.756-0.00418.9220.003

Sn2+5046.6884.589-345.4543.5712.028688.92222.871-03.278155.599346.2240.033

Sn4+5095.8476.448-216.073.93226.021740.16534.16-0.0013.749182.266216.9020.048

Sb513.9222.7631.8841.868-15.7924.4946.37969.251.661-0.00416.3250.003

Sb3+5171.1685.475-192.2733.74818.669712.45226.317-0.0013.443166.509193.0810.042

Sb5+51119.8318.134-225.383.97732.792745.27636.053-0.0013.776186.015226.2360.054

Te524.0882.6361.971.782-31.10121.4065.79658.5531.55-0.00231.6210.002

I534.2432.5881.751.803-29.02520.0925.73153.4441.524-0.00229.5460.002

I-153-12.09-129.2923.326-35.7616.367361.4134182.9682.0891279.0618.530.3750.05

Xe544.32.5091.7071.765-11.03418.1925.42547.3911.456-0.00611.5470.001

Cs553.8224.9794.3232.7-185.27153.14312.353205.8542.175-0.001185.9450.01

Cs1+5522.5055.776-145.23.2645.538625.53217.079-0.0012.73123.101145.9710.026

Ba565.1434.865.0552.562-31.15250.16411.041157.6621.988-0.00331.7920.01

Ba2+5646.3275.968-174.5573.55811.638670.63818.879-0.0012.996146.145175.3840.037

La575.3914.9294.4822.618-0.00144.30910.094137.3181.597-1.1560.3750.028

La3+5770.0346.344-206.9793.88317.947687.97421.346-0.0013.284155.238207.8630.048

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ce585.6384.5264.2432.348-16.37341.4629.17137.7791.76-0.00516.9910.028

Ce3+5869.9316.206-210.4823.92317.93686.94721.313-0.0013.275155.116211.3820.048

Ce4+5893.9497.088-103.2874.26824.647704.22225.058-0.0023.625164.244104.2330.058

Pr594.7194.6174.422.552-72.69947.53410.189147.3041.908-0.00173.3660.008

Pr3+5970.0496.064-213.2043.95417.93687.47921.305-0.0013.261154.93214.1180.048

Pr4+5994.3316.977-246.8814.29524.682706.18325.219-0.0013.607164.379247.8430.058

Nd604.5214.494.3842.53-69.97145.689.828142.3421.863-0.00170.6410.008

Nd3+6070.0635.938-216.9163.98517.962688.30621.405-0.0013.254155.409217.8460.049

Pm614.4384.4024.1922.523-69.64445.3669.605140.731.832-0.00170.3190.008

Pm3+6169.955.808-220.7884.00817.955687.88621.515-0.0013.245155.521221.7340.049

Sm624.3574.3064.0232.518-28.79644.9919.391139.1021.802-0.00329.4760.008

Sm3+6269.9235.691-223.294.02517.948687.4221.635-0.0013.233155.618224.2510.049

Eu634.2384.1663.9112.544-29.71644.0579.301136.8071.809-0.00330.4130.008

Eu2+6346.0745.002-362.5123.68611.464663.62517.773-02.871143.094363.4320.038

Eu3+6370.0195.576-226.274.03517.941688.2421.765-0.0013.218155.665227.2460.049

Gd644.4424.1543.6062.389-23.52438.6848.462119.3031.654-0.00424.1890.006

Gd3+6470.0025.48-230.0414.04617.993688.84621.984-0.0013.208156.182231.0320.049

Tb654.2224.0393.4062.569-73.63645.6929.202139.5921.793-0.00174.3560.01

Tb3+6570.2045.388-98.2844.04718.019689.86822.159-0.0023.19156.09699.2880.049

Dy663.953.9233.5742.478-27.40642.0338.617129.6721.699-0.00428.1110.007

Dy3+6669.6935.289-233.8624.04117.949686.78122.269-0.0013.172156.094234.880.048

Ho673.8523.7083.8222.31-21.8132.4227.542101.5781.555-0.00422.4860.006

Ho3+6769.8935.217-234.7754.03718.011689.12622.502-0.0013.156156.914235.8070.049

Er683.7973.7453.3472.46-27.13741.0748.327126.2171.659-0.00427.8580.007

Er3+6870.2415.147-239.6244.03818.112693.46722.833-0.0013.153157.898240.6730.048

Tm693.7243.6653.2282.454-27.0540.7888.217124.2851.643-0.00427.7780.007

Tm3+6969.995.073-239.7484.01818.067691.34522.933-0.0013.126157.612240.8070.048

Yb703.6393.5733.1692.432-62.92739.8268.024122.5961.616-0.00263.6610.006

Yb2+7045.7934.236-204.3313.69511.478662.54618.148-0.0012.785144.385205.3450.038

Yb3+7070.3045.032-103.0764.01518.223696.14323.347-0.0023.119159.195104.1490.049

Za1a2a3a4a5b1b2b3b4b5cRMSE
Lu713.8993.5022.9752.373-10.20335.3537.612105.8211.559-0.00910.9290.005

Lu3+7170.1854.955-487.3563.98918.124693.88623.417-03.097158.444488.4420.048

Hf723.9673.4782.6762.326-22.88732.0627.32595.6661.518-0.00423.6140.005

Hf4+7294.6096.257-274.0744.18625.058715.45728.549-0.0013.328169.764275.2150.055

Ta733.9693.4822.3842.287-52.14829.6687.08989.2591.486-0.00252.8770.005

Ta5+73118.9117.865-127.0234.3232.057729.89932.328-0.0023.488177.798128.2040.062

W743.9053.5092.1352.259-50.63627.8766.91584.4571.461-0.00251.3680.004

W6+74144.1369.623-135.0794.43539.203743.51734.992-0.0023.623183.787136.2950.069

Re753.793.4672.1012.186-7.81224.8896.46276.1121.393-0.0118.5270.003

Os763.73.5081.882.167-18.51723.8346.34472.9181.381-0.00519.2420.004

Os4+7694.7836.58-121.4164.37825.048715.0627.393-0.0023.39168.528122.6090.057

Ir773.5993.5031.7652.121-83.6122.2676.08369.0251.351-0.00184.3380.003

Ir3+7770.1885.534-109.9134.23818.115692.94122.688-0.0023.175157.6111.0770.049

Ir4+7794.386.563-581.3524.43724.891711.03827.137-03.404167.515582.5580.057

Pt783.1913.5531.2582.087-16.26620.6075.88567.5891.32-0.00516.990.003

Pt2+7846.2174.906-227.3474.02911.599668.218.481-0.0012.925145.051228.4750.04

Pt4+7895.6296.991-117.114.42825.814730.80827.889-0.0023.313175.516118.3060.081

Au793.0793.5511.1782.045-15.08119.3655.63963.891.285-0.00615.8010.002

Au1+7922.5734.615-186.6453.75.432618.31214.647-0.0012.594118.033187.7180.029

Au3+7970.5475.427-261.6854.37318.142695.1522.567-0.0013.206157.588262.8720.049

Hg803.223.5641.3822.062-15.38619.565.60961.5161.299-0.00616.1220.002

Hg1+8022.3134.751-191.7113.7865.479611.77615.092-0.0012.633115.746192.8010.03

Hg2+8045.9074.708-474.5974.13111.472662.66217.996-02.925143.889475.7420.039

Tl813.5473.8321.6482.276-22.0224.736.40583.8151.454-0.00522.8190.004

Tl1+8122.334.914-194.1693.8465.439607.75315.348-0.0012.649113.569195.2710.03

Tl3+8170.235.278-537.0744.51118.117693.94722.724-03.226157.878538.2830.049

Pb823.93.7871.8392.274-8.69624.0976.23576.2221.433-0.0119.490.004

Pb2+8246.0045.192-231.5644.24111.47662.54218.61-0.0012.944143.205232.7310.04

Pb4+8294.6186.401-297.094.77324.991713.90827.641-0.0013.44168.409298.3470.057

Bi834.2583.7312.0042.292-21.07623.5826.15171.2271.444-0.00521.8840.003

Za1a2a3a4a5b1b2b3b4b5cRMSE
Bi3+8369.8915.786-543.0244.55818.001688.7222.241-03.186156.291544.2450.049

Bi5+83119.2437.907-646.2834.94132.016729.86831.583-03.574176.601647.5750.064

Po844.5233.5952.2442.208-18.21121.3125.68261.9721.369-0.005190.003

At854.7823.5132.1842.198-87.13320.1925.51156.8661.356-0.00187.9260.003

Rn864.9913.4562.0732.186-16.15719.1275.34652.4181.327-0.00616.9420.002

Fr874.6525.4624.3253.259-114.59743.6910.85188.9272.01-0.001115.5970.013

Ra885.5935.4975.2633.201-107.43744.28610.365148.5531.946-0.001108.4270.011

Ra2+8845.9346.966-235.7384.40911.464658.60218.342-0.0012.876140.278236.9510.041

Ac896.0845.4074.8933.112-97.4439.9749.694126.8341.864-0.00198.4140.009

Ac3+8969.7987.3-111.1044.68517.675679.26220.011-0.0023.065150.692112.3630.052

Th906.3225.3374.4373.042-37.48736.0919.16111.7341.795-0.00438.4460.008

Pa915.7025.4154.373.094-202.79337.4079.162119.4571.812-0.001203.7660.008

U925.5215.4084.0943.111-89.96136.9829.003118.1421.804-0.00290.940.008

U3+9269.6197.03-519.364.88217.574675.77619.482-03.074149.272520.650.053

U4+9293.427.637-300.0045.16724.053690.8122.27-0.0013.308157.205301.340.063

U6+92142.4959.895-711.895.67637.888720.45328.6-03.76171.549713.3090.08

Np935.3175.3633.9953.101-36.76635.9188.722114.6771.768-0.00437.7370.008

Pu944.6995.3523.9713.174-37.90637.5548.754125.5151.792-0.00438.8910.008

Am954.5775.3033.7543.2-89.84337.5338.635124.1181.789-0.00290.8360.008

Cm964.8535.1643.5713.132-183.06934.1778.159108.7451.727-0.001184.0490.007

Bk974.7235.093.4623.138-178.45133.6457.972106.3881.707-0.001179.4310.007

Cf984.2354.3484.8142.675-5.58821.2485.94878.8561.421-0.0186.4640.026

5 Gaussians f(s) = a1*exp(-b1*(s^2))+a2*exp(-b2*(s^2))+a3*exp(-b3*(s^2))+a4*exp(-b4*(s^2))+a5*exp(-b5*(s^2))


Print: PDF CSV TSV


Za1a2a3a4a5b1b2b3b4b5cRMSE
H10.0410.2660.154-0.0090.0750.61917.1164.462214.42257.28300.001

H-110.351-4.391-199.271-37.48-13.955.666177.2414975.511536.194552.97500.013

He20.0290.1550.0760.0170.1410.2294.1851.32831.44112.29200

Li30.0770.5820.2320.881.5160.39416.163.044142.20155.58100.001

Li1+32.1430.53425.1067.5180.15357.1618.962843.171238.0330.74400.006

Be40.0790.70.2260.6541.3920.31810.4892.29680.00431.84500.001

Be2+44.5761.09650.71815.530.21963.42911.406868.725252.6760.83800.01

B50.0910.7830.2570.4491.2130.38.4652.12763.74524.39700

C60.0940.7960.2750.3181.0260.266.8421.83252.53519.68400

N70.0930.7060.2820.2730.8570.2235.391.55639.14514.78600

O80.1010.7180.3070.1760.680.2154.9381.44834.13713.46400

O-181.2920.42-27.455-9.809-3.5257.4360.8931093.626386.901124.10800.007

F90.1090.6470.3190.1440.5820.2084.2951.35528.65211.3800

F-191.383-5.454-139.58-50.629-16.0253.163150.1164996.2551774.931567.74300.058

Ne100.1320.6250.3870.0970.4110.2294.5321.46826.08611.25100

Na110.2220.7790.7111.3551.7090.34410.8862.452142.69751.0400.002

Na1+111.7241.03124.2016.7150.3638.6644.527761.383193.6540.5300.01

Mg120.2230.9110.6611.272.1430.3169.9752.16297.42136.7900.001

Mg2+123.791.18249.27314.1770.45947.4045.88799.542214.0250.6100.016

Al130.2461.2770.6761.1262.5630.32311.12.188102.50636.27400.001

Al3+136.7131.69575.71722.9840.68460.9510.056858.057247.0550.90100.018

Si140.2541.4230.6450.9992.5060.319.9272.04782.15430.13700.001

Si4+149.2122.26101.32731.1350.74163.95311.383870.175253.930.9200.021

P150.2571.4960.6190.8042.3130.2938.7181.90164.58424.93600.001

S160.2571.4630.5820.7092.1510.2757.3821.73951.91220.36700.001

Cl170.2491.4340.5510.6232.0010.2526.3331.56743.24317.11500

Cl-1170.8393.407-127.402-31.676-8.9780.83411.1783780.3271009.429251.83200.034

Ar180.2491.4090.5220.5481.8520.2385.5281.44636.79714.74200

K190.4012.2871.3162.4182.560.36112.3073.209186.49563.8700.004

K1+192.312.18923.6416.250.5225.0025.125713.099168.0050.46500.014

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ca200.3892.1391.2692.5453.5690.33610.8342.873133.83549.4300.003

Ca2+203.6382.52248.59813.5840.60539.0785.769768.396196.9010.51900.02

Sc210.3842.071.2582.2833.310.3189.9272.655119.10943.13500.002

Sc3+215.9922.70374.09121.60.86151.2357.102811.935222.4450.77200.021

Ti220.3892.0111.2941.9843.0980.3099.5772.546111.56540.2300.002

Ti2+223.8742.56648.91613.870.84143.376.314784.553206.220.72300.017

Ti3+226.0712.69774.943220.91151.3476.992823.99225.3690.78200.022

Ti4+228.2812.858100.129.5090.96854.3377.64830.714230.6460.82900.026

V230.3961.9341.3271.7672.8790.3039.2762.461105.03137.78800.002

V2+233.6122.47148.2913.3090.65436.0764.984754.704189.6260.49700.021

V3+235.9472.64274.26921.5930.94949.9786.769810.775220.6960.7800.022

V5+2310.7253.126125.26837.5411.09157.1128.458841.931237.9260.8900.031

Cr240.3991.8841.3361.2772.0720.2948.8382.342111.23736.15800.002

Cr2+243.8422.48648.92313.9180.92143.1586.014785.101206.5320.72800.018

Cr3+245.9332.60474.20821.5240.99349.8556.659809.067220.0920.78100.022

Mn250.41.7981.3241.4832.5010.2858.4042.21493.77633.38900.002

Mn2+253.5332.448.22413.2510.69935.5374.651751.857188.0910.49200.021

Mn3+255.9582.5674.52621.6871.0450.0736.601814.302221.360.78500.023

Mn4+258.1732.74499.38229.1631.11153.3057.361821.535227.5260.83500.027

Fe260.4061.7381.3331.3372.3510.288.1732.13290.26432.1700.002

Fe2+263.4932.35648.20313.2340.72335.4074.517750.904187.560.4900.022

Fe3+265.3812.47173.20320.6360.78942.2635.041777.91202.1980.53200.027

Co270.4171.6621.341.2212.2140.2787.9522.07486.87430.90500.002

Co2+273.4572.30948.15213.2080.74435.3034.39749.588187.030.48600.022

Co3+275.9152.44274.07821.5891.11649.7366.443809.769220.1920.77800.023

Ni280.421.6041.3341.1362.0740.277.6961.98783.0529.63600.001

Ni2+283.4232.2648.13213.1940.76735.3044.287748.87186.7340.48300.022

Ni3+285.9072.38374.64421.6331.15349.7426.404813.457220.2250.77400.023

Cu290.4331.5291.3290.8341.4740.277.4281.93391.89729.49400.001

Cu1+292.012.07223.5096.1380.69924.3453.581702.137162.3670.42900.015

Za1a2a3a4a5b1b2b3b4b5cRMSE
Cu2+293.7542.18449.48114.0411.09943.9745.569793.743207.960.71500.018

Zn300.4411.4751.3090.9951.8440.2677.2141.86676.66727.31600.001

Zn2+303.3852.15748.17413.2140.81435.5774.127749.958187.0590.47900.022

Ga310.481.6551.3991.1052.4680.2828.7011.96998.69332.46200.002

Ga3+315.862.20773.86421.3871.23949.5186.301804.207218.5180.74900.022

Ge320.4831.7031.3481.1452.6980.2748.3151.87382.05328.63100.002

Ge4+326.8832.26297.38227.0551.26645.6676.473773.183200.3670.74300.04

As330.4721.6941.2721.1062.7760.2617.5051.7365.52724.09300.001

Se340.4641.6731.2041.0842.780.256.7991.6154.03120.52600.001

Br350.4551.6961.1460.9972.7660.2386.2711.50246.97218.17800.001

Br-1351.6644.602-128.478-34.083-10.8810.8512.6184012.5661164.818310.81700.062

Kr360.4581.7841.1040.8532.6990.2326.0031.43842.45616.79900.001

Rb370.7183.4271.6373.1052.8880.34912.1622.576191.84259.3800.006

Rb1+373.5542.39623.2255.9220.9119.5624.1679.274150.710.43600.018

Sr380.6993.2641.5643.4244.1540.33210.7332.387143.59950.65100.005

Sr2+383.9423.06747.67712.8091.03628.7795.232728.76175.8640.48200.026

Y390.6853.2331.5293.0324.1920.3179.8692.261123.95243.43400.004

Y3+395.4613.46173.10620.3411.11838.5945.837768.32195.9050.50900.031

Zr400.6873.2191.5292.6874.0360.319.3432.218112.20238.98100.004

Zr4+407.423.67497.99827.8731.16644.1476.084787.189207.140.5200.035

Nb410.6893.2671.5291.9053.2810.3038.8982.177109.75334.93400.004

Nb3+415.6043.63372.41420.0721.12136.6575.586757.586191.7860.48900.031

Nb5+419.5623.858123.30535.5941.21247.4216.278801.851214.9540.52900.04

Mo420.6963.2471.561.6743.0810.38.5942.173105.12132.91400.003

Mo3+425.593.65272.41919.9571.1135.3265.346754.113189.4780.47500.031

Mo5+429.4824.018123.05135.2191.23947.4546.328796.909212.9230.53100.044

Mo6+4211.6014.033148.13842.8671.25548.836.44805.384217.5110.53700.045

Tc430.6993.1821.6011.9423.4270.2948.3152.15795.0232.26900.003

Ru440.6993.1751.6191.3752.6830.2887.9632.12497.06129.66800.003

Ru3+445.4583.81872.10419.8841.13435.4275.21751.235188.6370.46700.032

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ru4+447.2963.95497.8427.5621.18841.5175.569778.962201.8910.4900.037

Rh450.733.1991.8150.9782.520.2948.4922.28111.65633.09900.009

Rh3+455.3673.84371.9619.7461.13835.0455.066747.161186.8820.46100.032

Rh4+457.1943.97397.55327.2791.19240.8735.406773.127199.3730.48300.037

Pd460.6212.7691.2920.7172.1790.2455.6511.64251.02817.37800.002

Pd2+463.9743.66347.48612.621.07527.454.514719.819171.0020.42700.026

Pd4+467.1593.9997.12927.2971.240.6925.268771.535199.1660.47700.037

Ag470.7112.9811.7771.0572.1430.2767.4132.10292.26127.44900.002

Ag1+473.2193.36823.0595.8770.99920.0173.896671.582147.5990.3900.018

Ag2+473.8793.6947.51812.681.08527.6564.422721.877172.0440.42400.026

Cd480.7042.8691.7821.3462.530.2677.0722.03379.64326.64300.002

Cd2+483.7683.68747.46412.5951.0927.4724.295718.469170.7480.41900.026

In490.7462.882.071.5283.2080.2798.1842.226100.51832.62600.003

In3+495.1993.85772.49319.9511.17535.4154.585753.86188.2220.44500.033

Sn500.7432.7862.0891.6563.5840.2737.9982.17186.5630.00400.002

Sn2+504.563.63447.30912.5221.10826.7354.081713.694168.0470.41200.027

Sn4+507.0993.9597.36227.3321.2541.3884.791773.378199.9740.46500.039

Sb510.7292.6842.031.6873.8440.2637.4512.05472.25226.43800.002

Sb3+515.6093.8272.15919.4611.20131.3654.407738.821179.90.4400.035

Sb5+518.8973.982121.41234.2191.30442.5124.887774.228201.7410.47700.044

Te520.7032.5641.9171.8024.010.2496.6791.89460.51322.77800.002

I530.6972.551.9121.5954.1510.2436.5491.83355.19221.2500.001

I-1532.8196.962-139.481-45.551-15.5691.0515.0174996.2931615.268430.44900.122

Xe540.6892.4851.8621.5644.1930.2366.1921.74948.79919.17200.001

Cs550.9365.0152.754.0983.7010.32213.7122.639212.04959.50600.008

Cs1+555.6053.32322.8515.7441.11218.8353.426651.038135.6240.38300.022

Ba560.8824.8552.5824.7885.1560.30112.0092.373161.68753.91500.008

Ba2+565.7253.71746.95212.1181.23921.6813.951694.144157.4890.41900.032

La570.5634.9232.5534.3735.3840.16410.4891.8138.90645.62800.028

La3+576.1574.19871.1418.8441.38126.3094.594717.04169.6460.45800.04

Za1a2a3a4a5b1b2b3b4b5cRMSE
Ce580.8184.4682.2944.1875.6070.2679.5372.003138.65442.21600.028

Ce3+586.0264.24471.06518.8651.4126.5774.604717.128170.1320.4600.04

Ce4+587.2764.71895.87226.291.52933.2935.3744.53184.8910.49800.046

Pr590.9224.5742.5634.1684.750.29811.0732.286151.4351.03600.007

Pr3+595.8974.27371.22718.8871.43526.8384.598718.552170.3920.46100.039

Pr4+597.2014.71896.29826.3161.55133.6075.258746.677185.1360.49700.046

Nd600.9254.442.5324.1624.5380.29510.6522.226145.86648.84200.006

Nd3+605.7924.30371.3118.9771.46327.2854.608721.14171.6840.46200.04

Pm610.9364.3422.5213.974.4640.29410.4152.194144.3748.49800.007

Pm3+615.6894.32271.24219.0181.4927.7544.614722.215172.5740.46400.04

Sm620.9454.242.5143.7994.3880.29210.2042.163142.89348.15400.007

Sm3+625.5984.32271.22219.031.51228.0854.594722.287173.0240.46300.039

Eu630.9774.0862.5423.7024.2510.29810.1622.189140.27347.14100.007

Eu2+634.7033.89246.82212.0471.40821.7663.944692.018156.8420.42600.031

Eu3+635.5124.31771.35719.0411.53428.4694.579723.907173.5010.46300.039

Gd640.9174.0882.3423.4734.4370.2769.0141.953121.38740.38300.006

Gd3+645.4494.30771.36719.1221.55528.8884.558725.372174.4230.46200.039

Tb651.0263.9462.5973.084.3090.30410.2982.226146.37950.21500.009

Tb3+655.3924.28971.619.151.57429.2774.534726.868174.6230.4600.039

Dy660.9863.8322.4493.3883.9750.2889.352.046132.94444.72800.006

Dy3+665.3114.25871.00219.0711.58929.4174.492723.135174.5280.45800.038

Ho670.9373.6422.2743.7053.8120.2698.1451.852103.00134.05800.006

Ho3+675.2754.23671.2819.1831.60829.8824.475727.008175.9820.45700.039

Er681.0133.6452.4263.1633.8260.2879.072.01129.58643.76400.006

Er3+685.2354.21171.66619.2751.62830.344.459731.523177.010.45600.038

Tm691.0263.5612.4193.0353.760.2878.9771.998127.89843.59200.006

Tm3+695.184.16871.3619.2121.63830.4314.409728.779176.5580.45200.038

Yb701.0313.4652.3863.0073.6590.2848.731.959125.62742.26200.005

Yb2+704.0213.83546.61712.1671.54423.3453.872695.378160.4230.42100.03

Yb3+705.184.14471.78619.4281.65731.0794.4735.508178.8410.45100.038

Za1a2a3a4a5b1b2b3b4b5cRMSE
Lu711.0263.4092.3262.8083.9080.2798.321.898108.58237.46800.005

Lu3+715.1124.09571.55719.2581.66631.0264.347731.214177.4080.44700.037

Hf721.023.4042.2752.5223.9540.2737.9941.8498.17233.88700.004

Hf4+726.8374.24596.43226.621.75337.1094.67754.646190.3450.46400.043

Ta731.0253.4212.2432.2263.9360.2717.7811.81291.96531.48800.004

Ta5+738.7714.357121.04833.9561.81840.8534.908768.248198.3570.47500.048

W741.0313.4642.2221.9723.8530.2697.6271.7987.42429.74700.004

W6+7410.7924.48146.68941.4091.87643.3075.136781.066203.9810.48400.053

Re751.0173.4292.1471.9563.7110.2627.1371.71778.50226.54400.003

Os761.0273.4852.1391.7233.6060.267.0481.7175.70125.61900.003

Os4+767.0314.50996.67626.6071.80635.4384.748753.943188.4730.45500.044

Ir771.0293.4752.0921.6313.4880.2586.7351.67471.40523.8300.003

Ir3+775.5634.4171.53119.2041.73929.2454.404728.502175.3160.43300.039

Ir4+776.9954.58196.1826.4261.81435.1334.744749.136187.2660.45200.044

Pt781.033.5342.061.1473.0420.2556.5231.64570.46122.19200.003

Pt2+784.6484.22447.12412.2981.65823.2043.998702.193161.3230.40800.032

Pt4+787.0954.35796.51926.5491.70331.6854.196748.876184.650.41900.074

Au791.0213.5212.011.092.9310.2496.1991.59566.07720.67200.002

Au1+794.2393.9123.1365.7611.55617.8533.506656.944136.2410.37800.022

Au3+795.4474.55471.90919.211.75329.1944.389730.293175.0370.42700.039

Hg801.043.522.0381.2813.0850.256.1811.61963.49120.8800.002

Hg1+804.4113.99522.8935.8081.57518.4383.544652.623134.9930.37900.023

Hg2+804.4264.33946.72712.1421.66522.7313.952694.792159.5330.40100.031

Tl811.1343.7472.3131.5043.4060.2697.2281.85687.57826.84400.003

Tl1+814.6054.03822.8735.7281.58218.5723.532646.433132.3560.37600.023

Tl3+815.3214.67671.56119.1891.76529.4754.346729.054175.3820.4200.038

Pb821.1293.7012.3181.6723.7760.2657.0581.83179.44926.05900.003

Pb2+824.9514.40246.76212.0681.67522.6543.897692.053157.7440.39400.031

Pb4+826.8464.87196.33426.4261.83935.3514.594749.848187.0490.43400.044

Bi831.1393.6472.3571.8124.140.2647.0111.84374.24225.46300.003

Za1a2a3a4a5b1b2b3b4b5cRMSE
Bi3+835.754.71271.0218.941.7727.74.247719.19171.5420.41300.039

Bi5+838.6594.988121.24433.711.89339.1924.743764.318194.8340.44300.05

Po841.1093.5072.262.0684.4150.2546.4331.73964.02722.72900.003

At851.1023.4272.2442.0194.6780.2496.2061.70458.59621.35300.002

Rn861.0973.3822.2411.8974.8740.2456.0621.67554.12220.24200.002

Fr871.3925.5553.3894.054.3170.3112.7112.569196.74150.44100.01

Ra881.3625.523.2824.8665.5180.311.7962.438154.43949.50500.009

Ra2+886.6984.53446.58411.9481.7220.9163.736683.224152.2650.38200.034

Ac891.3285.4263.164.5496.0120.28910.8612.299131.21143.59700.007

Ac3+897.0464.90170.76718.4431.8223.614.098704.109162.8440.40100.043

Th901.3015.3653.0694.1426.2240.2810.1682.191115.21238.83900.007

Pa911.3155.3993.1254.1025.6160.28110.1262.208123.01740.33500.006

U921.3225.3753.1453.845.4340.289.9382.197121.62139.8400.006

U3+926.7365.14770.61918.3741.86323.3794.109701.575161.9010.400.044

U4+927.5435.50794.90825.2911.96627.8484.539720.882172.2950.42300.051

U6+9210.6086.096145.28140.2232.14337.15.311759.582191.9550.46200.063

Np931.315.3213.1333.7475.240.2759.6072.147118.14638.70500.006

Pu941.3265.2693.2133.7514.6240.2769.6292.174129.08340.60700.006

Am951.3345.2083.2483.5214.5180.2759.5142.17128.06540.73200.007

Cm961.315.0793.1633.3634.7870.2678.9342.076111.80136.6100.006

Bk971.3084.9963.1693.2574.6650.2658.7252.048109.42536.0400.006

Cf981.1624.2492.6384.7764.1240.236.3221.66479.15721.82700.025






Home B-factor Chart