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
Zinc; Zn  [Ar] 3d10 4s2
LDA LSD RLDA ScRLDA
Etot -1776.573850 -1776.573850 -1791.814585 -1791.749887
Ekin 1774.693645 1774.693645 1821.243270 1816.442682
Ecoul 774.056522 774.056522 778.401582 778.037755
Eenuc -4257.166094 -4257.166094 -4324.261826 -4319.083631
Exc -68.157922 -68.157922 -67.197611 -67.146693
1s -344.969756 -344.969756 -348.238248 -348.334782
-344.969756
2s -41.531323 -41.531323 -42.377969 -42.393385
-41.531323
2p -36.648765 -36.648765 -37.399138 -36.828060
-36.648765 -36.527739
3s -4.573041 -4.573041 -4.713596 -4.714959
-4.573041
3p -3.022363 -3.022363 -3.130973 -3.055978
-3.022363 -3.018311
3d -0.398944 -0.398944 -0.392096 -0.384209
-0.398944 -0.378946
4s -0.222725 -0.222725 -0.228129 -0.228145
-0.222725
Zinc; Zn+  [Ar] 3d10 4s1
LDA LSD RLDA ScRLDA
Etot -1776.207876 -1776.217890 -1791.440900 -1791.376213
Ekin 1774.348340 1774.361242 1820.874392 1816.081656
Ecoul 763.680544 763.742286 767.921182 767.556971
Eenuc -4246.298734 -4246.370208 -4313.261417 -4308.090621
Exc -67.938026 -67.951210 -66.975058 -66.924219
1s -345.325662 -345.324225 -348.598196 -348.694606
-345.322296
2s -41.880292 -41.877846 -42.730214 -42.745633
-41.877849
2p -36.998361 -36.996087 -37.752077 -37.180940
-36.995746 -36.880595
3s -4.927803 -4.926226 -5.071726 -5.073125
-4.925164
3p -3.377383 -3.376153 -3.489392 -3.414547
-3.374419 -3.376900
3d -0.751534 -0.752900 -0.748226 -0.740320
-0.745840 -0.734979
4s -0.516174 -0.532602 -0.526244 -0.526288
-0.492331