Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Calcium; Ca  [Ar] 4s2
LDA LSD RLDA ScRLDA
Etot -675.742283 -675.742283 -678.279346 -678.274863
Ekin 674.657334 674.657334 682.333976 681.609187
Ecoul 285.206130 285.206130 286.211793 286.138343
Eenuc -1601.463209 -1601.463209 -1612.948417 -1612.158072
Exc -34.142538 -34.142538 -33.876698 -33.864321
1s -143.935181 -143.935181 -144.401277 -144.422265
-143.935181
2s -15.046905 -15.046905 -15.158072 -15.160856
-15.046905
2p -12.285376 -12.285376 -12.375249 -12.288201
-12.285376 -12.240515
3s -1.706331 -1.706331 -1.719212 -1.719414
-1.706331
3p -1.030572 -1.030572 -1.038068 -1.028676
-1.030572 -1.023799
4s -0.141411 -0.141411 -0.141884 -0.141890
-0.141411
Calcium; Ca+  [Ar] 4s1
LDA LSD RLDA ScRLDA
Etot -675.505938 -675.514035 -678.042186 -678.037702
Ekin 674.436293 674.447544 682.110506 681.386551
Ecoul 280.241718 280.278826 281.231120 281.157598
Eenuc -1596.202334 -1596.248611 -1607.668472 -1606.878876
Exc -33.981615 -33.991795 -33.715340 -33.702976
1s -144.195299 -144.193738 -144.662307 -144.683280
-144.192355
2s -15.305897 -15.304453 -15.417917 -15.420705
-15.303067
2p -12.544451 -12.542953 -12.635172 -12.548122
-12.541647 -12.500429
3s -1.961510 -1.961442 -1.975247 -1.975458
-1.957871
3p -1.284531 -1.285048 -1.292889 -1.283452
-1.280251 -1.278538
4s -0.335571 -0.347687 -0.336754 -0.336768
-0.314890