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. 2008 Jun 26;9(6):1050–1095. doi: 10.3390/ijms9061050

Table I.

Atomic kinetic, exchange, and correlation, energies (in hartrees) from various schemes of computations. The exact values are computed with Hartree-Fock densities.

Atoms Kinetic energy Exchange energy Correlation energy
T exact T 0 T0+T2 T Padé K exact K 0 K B88 E c exact E c (139) E c
He 2.86168 2.56054 2.87850 2.87639 −1.0260 −0.884 −1.025 −0.0425 −0.0215 −0.0681
Li 7.43273 6.70062 7.50504 7.44941 −1.7812 −1.538 −1.775 −0.0454 −0.0486 −0.0815
Be 14.5730 13.1286 14.6466 14.4223 −2.6669 −2.312 −2.658 −0.0945 −0.0820 −0.1192
B 24.5291 22.0720 24.5228 24.2089 −3.7438 −3.272 −3.728 −0.1247 −0.1197 −0.1625
C 37.6886 34.0144 37.5988 37.2533 −5.0444 −4.459 −5.032 −0.1566 −0.1609 −0.2091
N 54.4009 49.4771 54.3852 54.0643 −6.5971 −5.893 −6.589 −0.1850 −0.2050 −0.2567
O 74.8094 67.8965 74.3573 74.1625 −8.1752 −7.342 −8.169 −0.2579 −0.2512 −0.3035
F 99.4093 90.4598 98.6429 98.6959 −10.003 −9.052 −10.02 −0.332 −0.2996 −0.3510
Ne 128.547 117.761 127.829 128.221 −12.108 −11.03 −12.14 −0.390 −0.3498 −0.3987
Na 161.859 148.809 161.093 161.718 −14.017 −12.79 −14.03 −0.398 −0.3892 −0.4137
Mg 199.614 184.017 198.749 199.578 −15.994 −14.61 −16.00 −0.443 −0.4351 −0.4491
Al 241.877 223.443 240.868 242.008 −18.069 −16.53 −18.06 −0.480 −0.4809 −0.4863
Si 288.854 267.315 287.659 289.139 −20.280 −18.59 −20.27 −0.521 −0.5308 −0.5308
Cl 459.482 426.865 457.321 460.117 −27.512 −25.35 −27.49 −0.714 −0.6901 −0.6710
Ar 526.817 490.017 524.289 527.617 −30.185 −27.86 −30.15 −0.787 −0.7459 −0.7190

: from Ref. [71] and references therein;

: from Ref. [107] and references therein;

: from Ref. [84];

: from eq. (139) and Ref. [90];

: from fitting equation Ec=−0.04682N + 0.005753<ρ2/3>−0.00096<ρ1/3>, see Ref. [90] and references therein