III.G.1.a.

Comparison of levels of theory for Cl-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	1.8966 3
	PM3	2.0282 13
	PM6	2.0218 13
composite	G2	2.0167 11
	G3	2.0140 13
	G3B3	2.0780 13
	CBS-Q	2.0090 11

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(T+d)Z
hartree fock	HF	2.1027 13	2.3387 13	2.0128 13	2.1984 12	2.0028 12	2.0141 13	2.0157 13	2.0266 13	2.0266 13	2.0066 13	2.0153 10	2.0330 13	2.0344 13	2.0111 13	1.9862 7	2.0333 13	2.0104 13	1.9593 4	2.0141 12
hartree fock	ROHF		2.2398 1	2.0507 1		2.0471 1	2.0471 1	2.0499 1	2.0620 1					2.0696 1	2.0458 1
density functional	LSDA	2.1677 13	2.2169 13	2.0475 13	2.2310 13	2.0526 13	2.0526 13	2.0536 13	2.0663 13	2.0663 13	2.0238 13			2.0614 13	2.0319 13	1.9880 2	2.0578 13	1.9575 3	1.9856 2
	SVWN		2.2598 13			2.0713 11		2.0562 13
	BLYP	2.2223 13	2.3440 12	2.1277 13	2.3137 12	2.1256 13	2.1256 13	2.1282 13	2.1453 13	2.1455 13	2.0854 11			2.1343 13	2.1051 13		2.1612 6
	B1B95	2.1596 13	2.2137 13	2.0428 13	2.2250 13	2.0287 9	2.0451 13	2.0461 13	2.0575 13	2.0575 13	2.0228 13			2.0563 13	2.0252 13	1.9504 3	2.0497 13	1.9556 3	1.9488 3
	B3LYP	2.1805 13	2.2893 13	2.0767 13	2.2554 13	2.0781 13	2.0781 13	2.0796 13	2.0936 13	2.0750 7	2.0545 13	2.0488 4	2.0912 13	2.0822 13	2.0618 13	1.9839 4	2.0843 11	2.0602 11	1.9824 4	2.0612 12
	B3LYPultrafine					2.0654 11		2.1003 7
	B3PW91	2.1421 7	2.2673 12	2.0536 13	2.2348 13	2.0555 13	2.0555 13	2.0565 13	2.0678 13	2.0512 7	2.0251 11			2.0667 13	2.0392 13		2.0836 6
	mPW1PW91	2.1338 7	2.2601 13	2.0422 9	2.2233 13	2.0452 13	2.0452 13	2.0461 13	2.0568 13	2.0569 13	2.0241 13			2.0568 13	2.0293 11		2.0726 6
	M06-2X					2.0406 13
	PBEPBE	2.1625 7	2.2987 13	2.0651 7	2.2395 7	2.0764 11	2.0764 11	2.0774 11	2.0905 11	2.1019 13	2.0573 13	2.0709 6		2.0859 13	2.0558 11	1.9784 3	1.9290 1	2.0721 9	1.9765 3
	PBEPBEultrafine					2.0937 4
	HSEh1PBE					2.0544 11
Moller Plesset perturbation	MP2FC	2.1529 7	2.3179 12	2.0442 13	2.2915 13	2.0433 13	2.0435 13	2.0446 13	2.0572 13	2.0571 13	2.0182 11		2.0584 13	2.0657 13	2.0285 11	1.9813 3	2.0714 11	1.9653 4	1.9798 3	2.0296 12
	MP2FU	2.1526 7	2.2823 11	2.0436 9	2.2712 9	2.0427 13	2.0427 13	2.0441 13	2.0562 13	2.0439 7	2.0058 7			2.0624 11	2.0216 9	1.9776 3	2.0789 9	1.8763 1	2.0887 1	2.0214 12
	MP3					2.0277 9
	MP4		2.2651 7			2.0639 11			2.0309 1	2.0266 5					2.0366 6
	B2PLYP					2.0667 13		2.0684 13
Configuration interaction	CID	2.2543 2	2.2670 7	2.0190 7	2.2305 7	2.0261 13			2.0273 8
Configuration interaction	CISD	2.2474 2	2.2861 7	2.0224 7	2.2472 7	2.0303 13			2.0320 7
Quadratic configuration interaction	QCISD		2.3306 9	2.0517 9	2.2805 6	2.0433 13	2.0500 9	2.0539 11	2.0651 11	2.0629 13	2.0227 7			2.0679 9	2.0319 8
Quadratic configuration interaction	QCISD(T)					2.0645 11			2.0952 3					2.0756 5	2.0349 5		2.0269 3	1.9861 3
Coupled Cluster	CCD	2.2814 2	2.2935 9	2.0407 9	2.2615 9	2.0406 13	2.0402 9	2.0415 9	2.0490 10	2.0422 7	2.0154 7			2.0576 9	2.0133 5		2.0011 3	1.9647 3
	CCSD					2.0358 11			2.0264 1
	CCSD(T)					2.0792 10	2.0719 2		2.1097 3			1.9917 1		2.0672 6	2.0413 8	1.8900 1	2.0291 4	1.9891 4
	CCSD(T)=FULL					2.0404 2										1.8871 1

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	2.1848 12	2.0271 13	2.1882 12	2.0277 13	2.2932 11	2.2707 11
density functional	B1B95	2.2611 10	2.0869 10
density functional	B3LYP	2.2569 13	2.0894 13	2.2565 13	2.0884 13	2.2776 12	2.2835 13
Moller Plesset perturbation	MP2FC	2.2802 13	2.0564 13	2.2779 13	2.0572 13	2.2921 13	2.2958 13

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.