III.G.1.a.

Comparison of levels of theory for C-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	PM3	1.6906 5
semi-empirical	PM6	1.7299 5
composite	G2	1.7787 4
composite	CBS-Q	1.8722 2

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	1.7485 5	1.8108 5	1.7786 5	1.7960 5	1.7787 4	1.7566 5	1.7466 5	1.7631 5	1.7629 5	1.7023 3	1.8391 2	1.7620 5	1.7651 5	1.7617 5	1.7855 4	1.7653 5	1.7324 2	1.8032 3
hartree fock	ROHF					1.7977 1
density functional	LSDA	1.7411 5	1.7737 5	1.7640 5	1.7784 5	1.7446 5	1.7444 5	1.7300 5	1.7467 5	1.7468 5	1.7490 4			1.7534 5	1.7428 5	1.6981 2	1.7487 5	1.6941 2	1.6250 1
	SVWN		1.7847 5			1.7330 4		1.7300 5
	BLYP	1.7683 5	1.8193 5	1.7992 5	1.8168 5	1.7807 5	1.7804 5	1.7653 5	1.7849 5	1.7850 5	1.7685 5			1.7894 5	1.7802 5		1.7074 1
	B1B95	1.6960 4	1.7297 4	1.7187 4	1.7826 5	1.6967 3	1.7471 5	1.7341 5	1.7519 5	1.7518 5	1.7383 5			1.7551 5	1.7478 5	1.7020 2	1.7511 5	1.6993 2	1.7700 1
	B3LYP	1.7515 5	1.8017 5	1.7793 5	1.7957 5	1.7603 5	1.7601 5	1.7474 5	1.7642 5	1.7642 5	1.7499 5		1.7606 5	1.7687 5	1.7606 5	1.8821 2	1.7654 5	1.7771 4	1.7948 3
	B3LYPultrafine					1.7208 2
	B3PW91	1.7480 5	1.7963 5	1.7728 5	1.7875 5	1.7524 5	1.7522 5	1.7393 5	1.7562 5	1.7561 5	1.7428 5			1.7604 5	1.7528 5		1.6826 1
	mPW1PW91	1.7443 5	1.7931 5	1.7692 5	1.7836 5	1.7485 5	1.7483 5	1.7358 5	1.7525 5	1.7524 5	1.7393 5			1.7561 5	1.7495 5		1.6787 1
	M06-2X					1.7478 5
	PBEPBE	1.7596 5	1.8095 5	1.7872 5	1.8025 5	1.7664 5	1.7662 5	1.7519 5	1.7708 5	1.7707 5	1.7701 4			1.7746 5	1.7668 5	1.6416 1	1.7998 3	1.8449 2	1.6416 1
	HSEh1PBE					1.7495 5
Moller Plesset perturbation	MP2FC	1.7873 4	1.8415 4	1.8091 3	1.8002 5	1.7724 5	1.7719 5	1.7599 5	1.7542 5	1.7537 5	1.7587 5		1.7445 5	1.7568 5	1.7740 4		1.7566 5	1.7615 1
	MP2FU	1.7776 3	1.8412 4	1.8151 4	1.7988 5	1.7689 5	1.7682 5	1.7562 5	1.7492 5	1.7486 5	1.7462 5			1.7554 5	1.7677 3		1.7146 1
	MP3					1.7435 2
	MP4	1.8354 1	1.9149 3			1.8070 4				1.7765 2					1.7072 3
	B2PLYP					1.7576 5		1.7447 5
Configuration interaction	CID	1.6750 1	1.7635 3	1.7300 3	1.7867 2	1.7627 5			1.7147 3	1.6670 1
Configuration interaction	CISD	1.6891 1	1.8111 2	1.7701 2	1.7980 2	1.7644 5			1.7165 3	1.6735 1
Quadratic configuration interaction	QCISD	1.7872 3	1.8289 5	1.7949 5	1.8201 5	1.7984 4	1.7976 4	1.7343 2	1.7700 5	1.7694 5	1.7525 5			1.7920 4	1.7153 2
Quadratic configuration interaction	QCISD(T)	1.7156 1				1.7711 5		1.6893 1	1.7017 1					1.7297 3	1.7384 3		1.7266 3	1.7911 1
Coupled Cluster	CCD	1.7741 3	1.8112 5	1.7835 5	1.8016 5	1.7678 5	1.7672 5	1.7086 3	1.7699 5	1.7693 5	1.7549 5			1.7809 4	1.7327 2		1.7429 2	1.6933 2
	CCSD	1.6906 1				1.7340 3		1.6720 1	1.6819 1					1.6891 1	1.6749 1		1.6908 1
	CCSD(T)	1.7113 1				1.7948 3		1.6854 1	1.6972 1					1.7328 3	1.7107 4		1.7289 3	1.7864 1
	CCSD(T)=FULL					1.8063 3								1.7035 1	1.6837 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	1.8162 5		1.8151 5		1.8153 5	1.8081 5
density functional	B1B95	1.8736 2
density functional	B3LYP	1.8209 5		1.8186 5		1.8136 5	1.8078 5
Moller Plesset perturbation	MP2FC	1.8274 5		1.8231 5		1.8209 5	1.8155 5

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.