III.G.1.a.

Comparison of levels of theory for P-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	1.7674 3
	PM3	1.8313 4
	PM6	1.7899 4
composite	G2	1.9398 4
	G3	1.9398 4
	G3B3	1.9587 4
	CBS-Q	1.9398 4

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
hartree fock	HF	1.9082 4	2.1214 4	1.9272 4	2.0872 4	1.9891 3	1.9398 4	1.9390 4	1.9894 3	1.9384 4	1.9271 4	1.9135 1	1.9461 4	1.9499 4	1.9303 4	1.9224 4	1.9492 4	1.9282 4	1.9210 4
hartree fock	ROHF		1.9958 1	1.8738 1		1.9475 2	1.8828 1	1.8828 1	1.8779 1					1.8925 1	1.8789 1
density functional	LSDA	1.9504 4	1.9682 4	1.9377 4	2.0616 4	1.9516 4	1.9516 4	1.9479 4	1.9457 4	1.9457 4	1.9377 4			1.9599 4	1.9385 4	1.9145 2	1.9554 4	1.9437 3	1.9123 2
	SVWN		2.0673 4			1.9283 3		1.9478 4
	BLYP	1.9767 4	2.1082 4	1.9700 4	2.1000 4	1.9860 4	1.9860 4	1.9823 4	1.9835 4	1.9836 4	1.9720 4			1.9936 4	1.9729 4		1.9548 1
	B1B95	1.9382 4	1.9589 4	1.9286 4	2.0502 4	1.9388 4	1.9395 4	1.9360 4	1.9362 4	1.9362 4	1.9301 4			1.9490 4	1.9308 4	1.9354 3	1.9812 3	1.9958 2	1.9315 3
	B3LYP	1.9525 4	2.0778 4	1.9448 4	2.0710 4	1.9587 4	1.9587 4	1.9557 4	1.9554 4	1.9682 3	1.9466 4	1.9018 1	1.9606 4	1.9671 4	1.9477 4	1.9404 4	1.9635 4	1.9435 4	1.9372 4
	B3LYPultrafine					1.9589 4
	B3PW91	1.9561 3	2.0677 4	1.9368 4	2.0592 4	1.9479 4	1.9479 4	1.9449 4	1.9439 4	1.9561 3	1.9372 4			1.9571 4	1.9383 4		1.9222 1
	mPW1PW91	1.9503 3	2.0614 4	1.9428 3	2.0532 4	1.9422 4	1.9422 4	1.9394 4	1.9384 4	1.9385 4	1.9319 4			1.9515 4	1.9334 4		1.9172 1
	M06-2X					1.9357 4
	PBEPBE	1.9743 3	2.0907 4	1.9677 3	2.0944 3	1.9688 4	1.9688 4	1.9651 4	1.9658 4	1.9658 4	1.9565 4	1.9135 1		1.9769 4	1.9578 4	1.9621 3	2.0374 1	1.9694 2	1.9573 3
	PBEPBEultrafine					1.9339 1
	HSEh1PBE					1.9194 3
Moller Plesset perturbation	MP2FC	1.9736 3	2.1208 4	1.9167 4	2.1071 4	1.9276 4	1.9276 4	1.9248 4	1.9240 4	1.9240 4	1.9520 4		1.9343 4	1.9444 4	1.9259 4	1.8896 3	1.9477 4	1.9236 4	1.8891 3
	MP2FU	1.9733 3	2.1217 4	1.9472 3	2.1180 3	1.9257 4	1.9257 4	1.9231 4	1.9239 4	1.9594 3	1.9494 3			1.9430 4	1.9537 3	1.8872 3	1.9344 2	1.9942 1	1.9170 2
	MP3					1.9206 4
	MP4		2.2817 3			1.9439 4			1.8308 1	1.9786 3					1.9098 3
	B2PLYP					1.9581 4		1.9555 4
Configuration interaction	CID		2.0930 3	1.9335 3	2.0834 3	1.9212 4			1.9163 4
Configuration interaction	CISD		2.1112 3	1.9379 3	2.0989 3	1.9314 4			1.9473 3
Quadratic configuration interaction	QCISD		2.1412 4	1.9524 3	2.1392 3	1.9540 4	1.9670 3	1.9519 4	1.9505 4	1.9648 3	1.9589 3			1.9710 4	1.9593 3
Quadratic configuration interaction	QCISD(T)					1.9624 4			1.9186 1					1.9949 3	1.9703 3		1.9976 3	1.9676 3
Coupled Cluster	CCD		2.1022 3	1.9391 3	2.0924 3	1.9241 4	1.9524 3	1.9496 3	1.9201 4	1.9494 3	1.9476 3			1.9410 4	1.9482 3		1.9732 3	1.9452 3
	CCSD					1.9496 4
	CCSD(T)					1.9230 1	1.9230 1		1.9156 1			1.9016 1		1.9923 3	1.9538 4	2.0116 1	1.9949 3	1.9651 3
	CCSD(T)=FULL					1.9403 2										2.0082 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	2.0999 4	1.9629 4	2.0974 4	1.9579 4	2.1200 4	2.1057 4
density functional	B1B95		1.9388 1
density functional	B3LYP	2.0939 4	1.9803 4	2.0908 4	1.9777 4	2.0978 4	2.0762 4
Moller Plesset perturbation	MP2FC	2.1305 4	1.9545 4	2.1242 4	1.9484 4	2.1288 4	2.1111 4

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.