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Atomic Reference Data for Electronic Structure Calculations, Titanium

Titanium

Key to notation
22 Ti [Ar] 3d2 4s2
EnergyLDALSDRLDAScRLDA
Etot =-847.277216-847.303463-851.162463-851.153978
Ekin =846.050533846.080558857.825375856.687119
Ecoul =355.232355355.394778356.620978356.511854
Eenuc =-2008.740849-2008.923404-2026.150639-2024.912351
Exc =-39.819256-39.855395-39.458177-39.440599
1s-177.276643-177.267886
-177.267959
-178.025322-178.055629
2s-19.457901-19.459217
-19.436951
-19.642824-19.647115
2p-16.285339-16.284261
-16.267021
-16.439503
-16.228623
-16.302981
3s-2.258007-2.280397
-2.218929
-2.284637-2.285010
3p-1.422947-1.445186
-1.384658
-1.441054
-1.416663
-1.425014
3d-0.170010-0.190033
-0.137659
-0.165803
-0.164085
-0.164740
4s-0.167106-0.174774
-0.156623
-0.168574-0.168588
22 Ti+ [Ar] 3d2 4s1
EnergyLDALSDRLDAScRLDA
Etot =-847.002868-847.050712-850.886073-850.877587
Ekin =845.792637845.850716857.561313856.425137
Ecoul =349.470572349.639502350.843715350.734681
Eenuc =-2002.615317-2002.832921-2020.001722-2018.765567
Exc =-39.650760-39.708009-39.289379-39.271839
1s-177.550278-177.541423
-177.539991
-178.299896-178.330152
2s-19.726479-19.729367
-19.704909
-19.912055-19.916340
2p-16.554375-16.554624
-16.535436
-16.709212
-16.498300
-16.572660
3s-2.528003-2.552270
-2.485416
-2.555314-2.555694
3p-1.692886-1.717152
-1.650279
-1.711705
-1.687323
-1.695678
3d-0.433219-0.457827
-0.389658
-0.429583
-0.427777
-0.428476
4s-0.386279-0.405716
-0.347763
-0.388925-0.388952

 

Created October 15, 2015, Updated April 14, 2017