III.G.1.a.

Comparison of levels of theory for O-Se

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	2.7693 2
	PM3	1.6216 6
	PM6	1.6190 7
composite	G2	1.6099 6
composite	CBS-Q	1.6457 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	1.6974 7	1.6615 7	1.6446 7	1.6839 7	1.6099 7	1.6099 7	1.5996 7	1.6046 7	1.6046 7	1.5830 7	1.5675 3	1.5980 7	1.6150 7	1.5907 7	1.5911 6	1.6119 7	1.6101 4	1.6065 4
hartree fock	ROHF	1.6651 1	1.6614 1	1.6392 1	1.6669 1	1.7023 2	1.6033 1	1.5956 1	1.5962 1	1.5962 1	1.5805 1			1.6071 1	1.5855 1		1.6070 1	1.5858 1
density functional	LSDA	1.7296 7	1.6857 7	1.6759 7	1.7187 7	1.6485 7	1.6485 7	1.6476 6	1.6251 6	1.6251 6	1.6229 7			1.6638 6	1.6390 6	1.7213 1	1.6523 7	1.6480 3
	SVWN		1.6943 7			1.6326 4		1.6395 7
	BLYP	1.7555 7	1.7257 7	1.7083 7	1.7534 6	1.6816 7	1.6816 7	1.6720 7	1.6801 7	1.6801 7	1.6540 7			1.6882 6	1.6653 7		1.6483 1
	B1B95	1.7187 7	1.6782 7	1.6676 7	1.7080 7	1.6460 4	1.6382 7	1.6294 7	1.6343 7	1.6343 7	1.6144 7			1.6437 7	1.6200 7	1.6378 3	1.6405 7	1.6385 3	1.6354 3
	B3LYP	1.7285 7	1.6984 7	1.6811 7	1.7228 7	1.6523 7	1.6523 7	1.6435 7	1.6484 7	1.6484 7	1.6268 7		1.6437 7	1.6590 7	1.6355 7	1.6523 4	1.6563 7	1.6399 6	1.6502 4
	B3LYPultrafine					1.6770 3
	B3PW91	1.7260 7	1.6935 7	1.6748 7	1.7150 7	1.6447 7	1.6447 7	1.6357 7	1.6405 7	1.6405 7	1.6200 7			1.6507 7	1.6277 7		1.6156 1
	mPW1PW91	1.7212 7	1.6880 7	1.6692 7	1.7086 7	1.6388 7	1.6388 7	1.6301 7	1.6344 7	1.6344 7	1.6146 7			1.6443 7	1.6218 7		1.6107 1
	M06-2X					1.6307 7
	PBEPBE	1.7591 6	1.7444 4	1.7085 5	1.7511 5	1.6777 5	1.6777 5	1.6658 5	1.6754 4	1.6647 6	1.6404 6			1.6861 5	1.6610 5	1.6705 3	1.6623 2	1.6484 4	1.6675 3
	HSEh1PBE					1.6384 6
Moller Plesset perturbation	MP2FC	1.7074 7	1.7316 7	1.6982 7	1.7479 6	1.6575 7	1.6576 7	1.6494 7	1.6501 7	1.6501 7	1.6274 7		1.6430 7	1.6622 7	1.6219 6	1.6385 1	1.6604 7	1.6273 2	1.6363 1
	MP2FU	1.7073 7	1.7310 7	1.6980 7	1.7465 6	1.6556 7	1.6556 7	1.6473 7	1.6496 7	1.6496 7	1.6202 7			1.6611 7	1.6183 6	1.6360 1	1.6751 4
	MP3					1.6553 3
	MP4	1.7010 1	1.7380 7			1.6779 7				1.6956 3					1.6494 5
	B2PLYP					1.6542 7		1.6552 7
Configuration interaction	CID	1.6678 2	1.7036 5	1.6858 5	1.7409 4	1.6284 7			1.6313 5	1.5784 1
Configuration interaction	CISD	1.7306 1	1.7125 5	1.6900 5	1.7326 5	1.6334 7			1.6365 5	1.5808 1
Quadratic configuration interaction	QCISD	1.7752 1	1.7338 6	1.7107 6	1.7630 6	1.6604 7	1.6604 7	1.6617 5	1.6507 7	1.6507 7	1.6247 7			1.6706 6	1.6335 6
Quadratic configuration interaction	QCISD(T)					1.6688 7			1.6553 1					1.7001 4	1.6444 6		1.6962 3	1.6610 3
Coupled Cluster	CCD	1.7008 4	1.6974 7	1.6798 7	1.7195 7	1.6389 7	1.6389 7	1.6351 5	1.6293 7	1.6293 7	1.6066 7			1.6504 6	1.6256 4		1.6525 3	1.6484 2
	CCSD					1.6593 6
	CCSD(T)					1.6539 5			1.6660 1			1.6464 1		1.6986 4	1.6427 6	1.6537 1	1.6963 3	1.6601 3	1.6510 1
	CCSD(T)=FULL					1.6942 3										1.6512 1			1.6463 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	1.7018 7		1.7016 7		1.7018 7	1.6919 7
density functional	B1B95	1.7176 3
density functional	B3LYP	1.7378 7		1.7375 7		1.7377 7	1.7295 7
Moller Plesset perturbation	MP2FC	1.7694 7		1.7695 7		1.7726 7	1.7634 7

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.