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
Chromium; Cr  [Ar] 3d5 4s1
LDA LSD RLDA ScRLDA
Etot -1042.030238 -1042.218348 -1047.738289 -1047.723197
Ekin 1040.642716 1040.859934 1057.972206 1056.270005
Ecoul 441.867987 442.886110 443.665838 443.512785
Eenuc -2478.305541 -2479.487016 -2503.620900 -2501.774322
Exc -46.235400 -46.477376 -45.755433 -45.731664
1s -213.881191 -213.832160 -215.028330 -215.070201
-213.831065
2s -24.113457 -24.093755 -24.405800 -24.411958
-24.028398
2p -20.526273 -20.499415 -20.776016 -20.570871
-20.449201 -20.460135
3s -2.649085 -2.678532 -2.697331 -2.697883
-2.522901
3p -1.654230 -1.683565 -1.689735 -1.664941
-1.530054 -1.652130
3d -0.118123 -0.146363 -0.117045 -0.115300
-0.011316 -0.114177
4s -0.150445 -0.166559 -0.153614 -0.153632
-0.094148
Chromium; Cr+  [Ar] 3d5
LDA LSD RLDA ScRLDA
Etot -1041.772799 -1041.944126 -1047.476660 -1047.461573
Ekin 1040.399836 1040.593783 1057.716659 1056.018697
Ecoul 435.820759 436.659731 437.597234 437.444433
Eenuc -2471.887306 -2472.870432 -2497.165183 -2495.323031
Exc -46.106087 -46.327208 -45.625369 -45.601672
1s -214.141591 -214.099607 -215.290079 -215.331849
-214.099777
2s -24.364446 -24.352162 -24.657619 -24.663763
-24.285555
2p -20.778141 -20.758530 -21.028764 -20.823552
-20.707584 -20.712813
3s -2.908336 -2.947057 -2.957299 -2.957859
-2.788182
3p -1.914601 -1.953053 -1.950848 -1.926185
-1.796930 -1.913427
3d -0.375577 -0.411210 -0.375449 -0.373654
-0.274618 -0.372476