Table 13.

The atomic charges and energy components for N2, CO, CN- and NO+. The two energy rows each time correspond to the atoms in the order given by the chemical formula. The basis set is the uncontracted 6–31++G(2d,2p). Units: atomic units of charge and of energy

Energetics	N2	CO	CN-	NO+
Atomic Charge
Hartree-Fock	0.000	1.348	0.759	1.420
	0.000	−1.348	−1.759	−0.420
CCSD	0.00	1.172	0.521	1.168
	0.00	−1.172	−1.521	−0.168
CCSD(T)	0.00	1.166	0.517	1.196
	0.00	−1.166	−1.517	−0.196
Kinetic
Hartree-Fock	54.329873	36.794722	36.973937	53.255352
	54.329873	75.724775	55.159294	75.276037
CCSD	54.637690	37.074539	37.300041	53.800982
	54.637690	75.934882	55.329353	75.436990
CCSD(T)	54.630614	37.066808	37.296669	53.744685
	54.630614	75.957274	55.334760	75.487882
Nuclear Attraction
Hartree-Fock	−151.337955	−104.149828	−103.946056	−146.770194
	−151.337955	−206.339317	−154.281213	−206.234648
CCSD	−151.700449	−105.101208	−104.979003	−148.608848
	−151.700449	−205.813367	−153.714585	−205.395267
CCSD(T)	−151.647213	−105.079625	−104.943228	−148.377919
	−151.647213	−205.795241	−153.653548	−205.553988
Müller ee Coulomb
Hartree-Fock	37.296918	22.997035	24.302869	31.637980
	37.296918	53.090958	42.491510	50.544877
CCSD	37.473054	23.763683	25.207832	33.014069
	37.473054	52.453505	41.785519	49.598243
CCSD(T)	37.439412	23.759773	25.187969	32.842681
	37.439412	52.429036	41.731036	49.731274
Müller ee Exchange
Hartree-Fock	−6.543091	−4.562502	−4.708048	−5.906270
	−6.543091	−8.750759	−7.157649	−8.437986
CCSD	−6.986997	−4.901400	−5.103511	−6.427841
	−6.986997	−9.235094	−7.572119	−8.856932
CCSD(T)	−7.010745	−4.921212	−5.125422	−6.435881
	−7.010745	−9.263110	−7.599368	−8.902611