III.D.10.

Calculated singlet - triplet Gaps for HCF (Fluoromethylene)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol^-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.

Methods with predefined basis sets
semi-empirical	PM6
composite	G1	74
	G2MP2	74
	G2	73
	G3	61
	G3B3	61
	CBS-Q	65

Methods with standard basis sets
		3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ
hartree fock	HF	-44	-44	-55	-26	-27	-27	-23	-28	-24	-26	-28	-26	-26
density functional	SVWN	38			53		51
	BLYP	47	47	-549	58	57	57	59		57	56
	B1B95	35	35	27	45	49	49	53		51	42		43
	B3LYP	37	37	29	51	49	49	52	47	50	49	45	49	49
	B3LYPultrafine				51
	B3PW91	23	23	15	36	34	33	38		36	34
	mPW1PW91	15	18	9	29	27	26	31		29	27
	M06-2X				52
	PBEPBE	33	33	26	43	42	40	44		42	40		41
	PBEPBEultrafine				43
	HSEh1PBE				31
Moller Plesset perturbation	MP2FC	8	8	-1	36	36	37	40	37	39	45		39	46
	MP2FU	8			35	36	37	40		39
	MP3				40
	MP4				53
	B2PLYP				49		48
Configuration interaction	CID				33			36
Configuration interaction	CISD	9			34
Quadratic configuration interaction	QCISD	20			48	49	50	51		52
Quadratic configuration interaction	QCISD(T)				53			57
Coupled Cluster	CCD				47			51		52
	CCSD				47			50
	CCSD(T)				53	54		56

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	-50		-53		-56	-56
density functional	B3LYP	30		29		25	26
Moller Plesset perturbation	MP2FC	5		5		-0	1

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.

Browse
Previous	Next