III.G.1.a.

Comparison of levels of theory for C-S

Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.

average calculated bond lengths (Å)

Methods with predefined basis sets
semi-empirical	AM1	1.5883 14
	PM3	1.7911 119
	PM6	1.7476 130
composite	G2	1.7770 101
	G3	1.7742 121
	G3B3	1.7880 112
	CBS-Q	1.7630 64

average calculated bond lengths (Å)

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	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ
hartree fock	HF	1.7613 120	1.8403 129	1.7681 121	1.8323 120	1.7712 130	1.7682 119	1.7706 127	1.7695 121	1.7695 121	1.7647 121	1.7746 115	1.7764 130	1.7749 121	1.7659 120	1.6577 20	1.7762 121	1.7661 121	1.6239 11	1.5938 1	1.7065 23	1.5899 1	1.5584 3	1.5561 3	1.8117 2
hartree fock	ROHF	1.5971 5	1.6242 6	1.6036 7	1.6288 6	1.5973 9	1.6086 7	1.6084 7	1.6058 7	1.5753 5	1.5717 5			1.6143 7	1.6043 7	1.5455 4	1.5853 5	1.5747 5	1.5455 4
density functional	LSDA	1.7934 126	1.8370 127	1.7718 126	1.8350 127	1.7709 127	1.7707 127	1.7703 127	1.7707 125	1.7711 125	1.7607 127			1.7739 126	1.7614 127	1.5937 4	1.7734 125	1.6283 6	1.5874 4	1.6067 1
	SVWN		1.7907 117			1.8031 112		1.7486 117
	BLYP	1.8297 120	1.8852 120	1.7972 66	1.8824 120	1.8105 119	1.8115 121	1.8111 119	1.7926 66	1.8113 121	1.8021 121			1.8161 117	1.8030 118		1.8312 106			1.6275 1
	B1B95	1.7877 118	1.8338 118	1.7719 118	1.8338 118	1.7684 118	1.7701 118	1.7706 120	1.7699 113	1.7692 118	1.7639 115			1.7735 118	1.7618 118	1.5808 6	1.7836 110	1.6691 9	1.5932 4	1.6024 1	1.5646 3	1.5988 1	1.5670 3	1.5652 3
	B3LYP	1.8023 121	1.8607 129	1.7904 120	1.8548 121	1.7905 130	1.7887 121	1.7900 126	1.7875 121	1.6818 15	1.7814 120	1.7897 106	1.7864 130	1.7924 121	1.7816 118	1.6301 11	1.7550 45	1.7382 43	1.6280 11	1.6129 1	1.7158 23	1.6064 1	1.5740 3	1.5718 3	1.8234 2
	B3LYPultrafine					1.7881 119		1.8151 31
	B3PW91	1.7139 15	1.8470 120	1.7785 121	1.8415 121	1.7982 120	1.7970 121	1.7602 66	1.7755 120	1.6738 15	1.7691 120			1.7810 121	1.7695 118		1.7961 106			1.6084 1
	mPW1PW91	1.6965 16	1.8390 120	1.7050 22	1.8356 121	1.7726 121	1.7733 119	1.7720 121	1.7711 121	1.7716 121	1.7651 121			1.7749 118	1.7284 44		1.7924 107	1.9220 1		1.6053 1
	M06-2X					1.7547 117														1.6027 1
	PBEPBE	1.7235 16	1.8621 121	1.6844 15	1.7526 15	1.7903 120	1.7907 121	1.7905 121	1.7895 121	1.7901 121	1.7827 119	1.7912 106		1.7926 115	1.7836 121	1.5967 6	1.8798 3	1.7864 32	1.5922 6	1.6201 1	1.5708 5		1.5650 2	1.5631 2	1.8215 2
	PBEPBEultrafine					1.8041 111
	HSEh1PBE					1.7523 116														1.6059 1
Moller Plesset perturbation	MP2FC	1.7172 15	1.8648 129	1.7822 121	1.8586 120	1.7706 130	1.7678 121	1.7702 127	1.7651 115	1.7661 121	1.7607 65		1.7768 130	1.7797 121	1.7585 76	1.6055 2	1.7499 46	1.6259 16	1.6016 2	1.6175 1	1.7118 21	1.6107 1	1.5821 3	1.5751 3	1.8198 2
	MP2FU	1.7168 15	1.8279 47	1.7130 22	1.7907 22	1.7674 120	1.7503 67	1.7504 67	1.7650 120	1.6655 15	1.6542 15			1.7461 47	1.6722 22	1.6018 2	1.6017 6	1.5776 8	1.6615 1	1.6158 1	1.7012 23	1.6050 1	1.5797 3	1.5717 3
	ROMP2	1.6544 3	1.6495 3	1.6015 3	1.6832 3	1.5965 3	1.5965 3	1.5958 3	1.5924 3	1.5922 3	1.5879 3			1.6098 3	1.5919 3	1.5614 2	1.6113 3	1.5676 2	1.5616 2
	MP3					1.7715 121														1.6131 1
	MP4		1.7578 16	1.5812 1	1.6758 1	1.7060 31	1.5723 1	1.5692 1	1.6728 3	1.6383 10				1.5856 1	1.6047 11					1.6271 1
	B2PLYP					1.7592 118		1.7589 118												1.6157 1
Configuration interaction	CID		1.7771 22	1.7061 22	1.7790 22	1.7499 67	1.7597 5	1.5277 1	1.6837 21					1.7266 3	1.5263 1
Configuration interaction	CISD		1.7909 24	1.6962 20	1.7823 19	1.7513 67	1.7535 5	1.5331 1	1.6603 16					1.7288 3	1.5302 1
Quadratic configuration interaction	QCISD	1.8291 5	1.8521 79	1.7212 22	1.7918 20	1.7446 47	1.7212 24	1.7159 34	1.7433 47	1.7402 45	1.6743 14			1.7230 31	1.6100 15					1.6209 1	1.5663 5
Quadratic configuration interaction	QCISD(T)		1.6206 1	1.5647 1	1.6250 1	1.6847 25	1.5689 2	1.5667 2	1.6682 3	1.7381 3				1.6026 10	1.5841 10		1.6074 8	1.5869 8
Coupled Cluster	CCD	1.7980 5	1.7758 20	1.7025 20	1.7787 20	1.7967 69	1.6939 20	1.6872 21	1.6998 23	1.6691 14	1.6643 14			1.7155 31	1.6057 12		1.5915 8	1.5754 9		1.6132 1	1.5682 3	1.6045 1	1.5755 3	1.5678 3
	CCSD		1.6020 1	1.5506 1	1.6072 1	1.6916 23	1.5570 2	1.5552 2	1.6589 3	1.7315 3				1.5692 2	1.5504 2
	CCSD(T)		1.6223 4	1.5620 1	1.6212 1	1.7177 18	1.7002 12	1.5667 5	1.6267 5	1.6378 7		1.5437 1		1.6061 13	1.5875 14		1.6120 11	1.5921 11		1.6273 1	1.5716 5	1.6190 1	1.5876 3	1.5799 3
	CCSD(T)=FULL					1.5833 6								1.5971 3	1.5796 3		1.5819 2	1.5599 2		1.6255 1	1.5752 3	1.5750 3	1.5855 3	1.5770 3

average calculated bond lengths (Å)

Methods with effective core potentials (select basis sets)
		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD
hartree fock	HF	1.8374 121	1.7811 121	1.8364 120	1.7797 121	1.8304 118	1.8252 121
density functional	B1B95	1.8615 118	1.8008 117	1.8837 4	1.8222 4	1.8761 4	1.8664 4
density functional	B3LYP	1.8670 120	1.8036 120	1.8651 120	1.8010 112	1.8568 118	1.8449 118
Moller Plesset perturbation	MP2FC	1.8717 120	1.7874 118	1.8688 120	1.7835 120	1.8613 120	1.8589 120

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.