Table 12.

Charges and energetics of the Hartree-Fock, CCSD and CCSD(T) wavefunctions of ethyne (basis set uncontracted 6–31 + + G(2d,2p)) for a single carbon atom. Units: atomic units of energy and of energy, and kJ/mol for energy differences

Property/Method	Hartree-Fock	CCSD	CCSD(T)	CCSD-HF	CCSD(T)-HF
Atomic Charge	−0.101	−0.100	−0.094	0.001	0.007
Kinetic	37.750963	37.973340	37.973907	583.9	585.3
Nuclear Attraction	−108.851238	−109.083052	−109.037630	−608.6	−489.4
Müller ee Coulomb	28.284483	28.419878	28.382828	355.5	258.2
Müller ee Exchange	−5.167244	−5.521370	−5.539321	−929.8	−976.9