XX.B.2.

Calculated Energies of Hydrogen Bonds (0K)

Dimer		H Donor		H Acceptor		comment
H₂ONH₃	Water Ammonia Dimer	H₂O	Water	NH₃	Ammonia

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Energies in kJ mol^-1

Energies in kJ mol^-1

Methods with standard basis sets
		STO-3G	3-21G	6-31G*	6-31+G**	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVQZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	15.6	33.5	19.0	-78.6	10.9	-188.1			11.1	10.9
density functional	B3LYP		dnf	dnf	dnf	dnf	22.8		19.0	dnf
	B3LYPultrafine		47.2	26.5	22.7	17.0				16.5
	PBEPBE		dnf	dnf	dnf	dnf				dnf
	PBEPBEultrafine		-46.0	30.3	27.3	21.8				20.3
Moller Plesset perturbation	MP2FC		39.8	26.2	23.3	18.9	22.3			19.3
Quadratic configuration interaction	QCISD							22.3
Coupled Cluster	CCD							22.1
Coupled Cluster	CCSD(T)		38.7	24.1	22.0	18.0				18.6

Energies in kJ mol^-1

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF				17.2	19.8
density functional	B3LYP				dnf	31.3
Moller Plesset perturbation	MP2FC				25.2	27.4

Energies in kJ mol^-1

Counterpoise corrected calculations (select basis sets)
		3-21G	6-31G*	6-31+G**	6-311+G(3df,2pd)	aug-cc-pVTZ
hartree fock	HF_cp	13.9	16.0	12.7	9.2	9.9
hartree fock	HF_cp_opt	20.2	15.8	14.0	10.9	10.8
density functional	B3LYP_cp	21.4	21.7	17.6	14.9	14.5
	B3LYP_cp_opt	28.3	21.3	19.5	16.2	16.4
	B3LYPultrafine_cp	22.5	21.9	17.9	15.2	14.8
	B3LYPultrafine_cp_opt	28.3	21.3	19.5	16.2	16.4
	PBEPBE_cp	22.3	24.3	21.3	18.9	18.1
	PBEPBE_cp_opt		24.6	23.4	19.8	20.1
	PBEPBEultrafine_cp	-76.0	24.6	21.7	20.3	18.6
	PBEPBEultrafine_cp_opt	33.7	24.6	23.4	20.8	20.1
Moller Plesset perturbation	MP2_cp	15.9	19.1	15.3	15.3	16.7
Moller Plesset perturbation	MP2_cp_opt	20.0	19.0	17.2	16.7	dnf
Coupled Cluster	CCSD(T)_cp	13.7	16.9	13.9	15.8	15.9
Coupled Cluster	CCSD(T)_cp_opt	17.7	17.1	16.1	15.8

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.