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
Coppper; Cu  [Ar] 3d10 4s1
LDA LSD RLDA ScRLDA
Etot -1637.785861 -1637.793358 -1650.910397 -1650.858424
Ekin 1635.982800 1635.992614 1676.025731 1671.934488
Ecoul 713.928477 713.999508 717.548365 717.231695
Eenuc -3923.329381 -3923.406957 -3980.987851 -3976.573203
Exc -64.367756 -64.378522 -63.496642 -63.451404
1s -320.788520 -320.786477 -323.589541 -323.674291
-320.785250
2s -38.141310 -38.138141 -38.870310 -38.883635
-38.139169
2p -33.481247 -33.478310 -34.125121 -33.635392
-33.478871 -33.376885
3s -4.057453 -4.054493 -4.182775 -4.183908
-4.055457
3p -2.609244 -2.606569 -2.706483 -2.643317
-2.606982 -2.611527
3d -0.202272 -0.202474 -0.202240 -0.196202
-0.197109 -0.192273
4s -0.172056 -0.184013 -0.178039 -0.178040
-0.153905
Coppper; Cu+  [Ar] 3d10
LDA LSD RLDA ScRLDA
Etot -1637.485140 -1637.485140 -1650.601348 -1650.549395
Ekin 1635.699597 1635.699597 1675.717144 1671.634363
Ecoul 704.959430 704.959430 708.499960 708.182917
Eenuc -3913.938366 -3913.938366 -3971.486259 -3967.079630
Exc -64.205801 -64.205801 -63.332192 -63.287045
1s -321.104866 -321.104866 -323.909291 -323.993901
-321.104866
2s -38.448413 -38.448413 -39.179972 -39.193297
-38.448413
2p -33.789211 -33.789211 -34.435727 -33.945922
-33.789211 -33.687388
3s -4.373979 -4.373979 -4.501781 -4.502953
-4.373979
3p -2.926616 -2.926616 -3.026350 -2.963435
-2.926616 -2.931709
3d -0.518299 -0.518299 -0.521145 -0.515082
-0.518299 -0.511066