Table IV.

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

Molecules	Kinetic		Exchange		Correlation		Exch.-corr.		Total energy
	T 0 ♣	T0+T2♣	K exact ♣	K PBE ♣	E c VWN ♦	E c GCP ♦	E xc exact ♣	E xc PBE ♣	E tot BLYP ♥	E tot TH ♥
H 2	1.140	1.125	−0.657	−0.648	−95·10−3	−47·10−3	−0.698	−0.691	−1.169	−1.178
LiH	7.978	8.003	−2.125	−2.105	−219·10−3	−93·10−3	−2.212	−2.188	−8.068	−8.070
CH 4	40.050	40.141	−6.576	−6.536	−593·10−3	−328·10−3	−6.883	−6.836	−40.502	−40.515
H 2 O	76.150	75.477	−8.910	−8.917	−664·10−3	−365·10−3	−9.292	−9.241	−76.448	−76.433
HF	100.137	99.242	−10.378	−10.385	−704·10−3	−380·10−3	−10.779	−10.720	−100.48	−100.455
N 2	109.115	108.242	−13.094	−13.128	−945·10−3	−506·10−3	−13.665	−13.580	−109.559	−109.54
O 2	149.843	148.369	−16.290	−16.358	−1110·10−3	−599·10−3	−16.958	−16.887	−150.384	−150.337
F 2	198.892	196.729	−19.872	−19.951	−1302·10−3	−697·10−3	−20.661	−20.564	−199.599	−199.533

^♣: from Ref. [97];

^♦: from Ref. [101];

^♥: from Ref. [110]