IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

The following tables list the number of calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.
Click on an entry for the list of molecules and bonds.

Methods with predefined basis sets
semi-empirical	AM1	69
	PM3	95
	PM6	144
composite	G2	125
	G3	114
	G3B3	89
	CBS-Q	120
molecular mechanics	DREIDING	3

Methods with standard basis sets
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(D+d)Z	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	cc-pCVQZ	Sadlej_pVTZ
hartree fock	HF	138	156	113	146	104	110	101	108	107	114	29	113	104	103	71	90	102	69		18	3	3	2	5
hartree fock	ROHF	16	20	16	17	43	19	20	19	18	18	1		18	18	13	17	17	14			1
density functional	LSDA	195	168	118	166	101	98	98	97	99	96		1	105	94	35	99	59	33
	SVWN		182			76	1	106	1	1	1
	BLYP	263	240	199	205	152	149	140	141	139	114			147	119		52			1		1
	B1B95	178	146	100	150	96	94	81	94	91	91			101	85	62	81	55	53
	B3LYP	216	191	145	179	110	104	103	110	91	99	11	115	117	99	75	94	88	71		15	4	2		5
	B3LYPultrafine					100	1	3						1
	B3PW91	129	176	126	174	109	104	95	102	90	98			112	96		19
	mPW1PW91	131	176	103	163	101	101	94	100	97	98			103	89		23	2
	M06-2X	1	1	1	2	108	1	1	1		1		1	1			1
	PBEPBE	151	223	125	135	113	110	103	116	116	107	15		126	99	67	16	25	60			1			5
	PBEPBEultrafine		1			23
	HSEh1PBE	1	1		1	103								1			1
Moller Plesset perturbation	MP2FC	121	209	152	208	106	102	95	96	93	84	5	106	109	78	55	105	70	44	2	17	8	6	2	5
	MP2FU	114	181	114	141	106	98	94	95	81	77		1	98	73	54	51	34	26		16	8	6	2
	ROMP2	23	20	19	21	16	16	13	14	16	15			16	12	9	13	9	6			1
	MP3					96			1													1
	MP4	16	148	1	2	110			14	82					55					2		2
	B2PLYP	1	1		1	100	1	93	1	1	1			1			1
Configuration interaction	CID	3	127	97	121	109		1	93	2				1	4
Configuration interaction	CISD	5	137	100	119	108	3		83	2				1	4
Quadratic configuration interaction	QCISD	25	213	115	139	95	82	82	91	88	79		1	100	84		4	4				1
Quadratic configuration interaction	QCISD(T)	1	6	4	4	104	8	11	14	2	2		1	82	72		63	56		2		2
Coupled Cluster	CCD	24	144	101	137	107	91	88	96	80	85	2	1	98	76	2	66	63	2		2	1
	CCSD		4	3	3	83	7	5	13		3	2		8	5		2	2				1
	CCSD(T)	1	24	3	4	73	15	21	15	14	3	8	1	98	80	38	87	75	22	2	2	12	6	2
	CCSD(T)=FULL					69			1				1	12	14	37	16	11	21	2		12	6	2

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	159	81	149	77	155	147
hartree fock	ROHF	1		1		1	1
density functional	B1B95	85	16
density functional	B3LYP	216	102	201	92	184	182
Moller Plesset perturbation	MP2FC	255	93	235	88	222	225
Moller Plesset perturbation	ROMP2	1		1		1	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.