III.G.1.a.

Comparison of levels of theory for Br-O

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	1.8260 1
semi-empirical	PM6	1.8109 8
composite	G2	1.7603 8
	G3	1.7499 7
	G3B3	1.7995 7
	CBS-Q	1.7544 8

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	1.8397 8	1.9550 8	1.7884 8	1.9764 8	1.7627 8	1.7601 8	1.7540 8	1.7548 8	1.7550 8	1.7178 8	1.7808 1	1.7517 9	1.7659 8	1.7301 8	1.7271 8	1.7574 8	1.7301 8	1.7269 8
hartree fock	ROHF		1.9706 7	1.7832 7	1.9911 7	1.7533 7	1.7533 7	1.7472 7	1.7475 7	1.7475 7				1.7589 7	1.7228 7	1.7198 7	1.7507 7	1.7228 7	1.7196 7
density functional	LSDA	1.8785 7	1.8145 7	1.8089 7	1.8836 7	1.7987 7	1.7984 7	1.7942 7	1.7999 7	1.8002 7	1.7522 7			1.8047 7	1.7738 7		1.7985 7	1.7661 6
	SVWN		1.8948 1			1.8415 1		1.8371 1
	BLYP	1.9115 7	1.8980 8	1.8543 8	1.9337 8	1.8445 8	1.8443 8	1.8400 8	1.8488 8	1.8490 8	1.7953 8			1.8512 8	1.8206 8
	B1B95	1.8687 7	1.7968 7	1.7968 7	1.8692 7	1.7781 7	1.7781 7	1.7808 8	1.7780 7	1.7780 7	1.7348 7			1.7843 7	1.7521 7		1.7765 7	1.7518 7
	B3LYP	1.8858 8	1.8578 7	1.8251 8	1.8985 8	1.8107 8	1.8104 8	1.8053 8	1.8115 8	1.8117 8	1.7643 8		1.8077 9	1.8164 8	1.7849 8	1.7815 8	1.8084 8	1.7842 8	1.7812 8
	B3LYPultrafine					1.8022 7
	B3PW91	1.8789 8	1.8540 8	1.8137 8	1.8855 8	1.7969 8	1.7967 8	1.7911 8	1.7974 8	1.7976 8	1.7523 8			1.8028 8	1.7709 8
	mPW1PW91	1.8727 8	1.8471 8	1.8074 8	1.8782 8	1.7896 8	1.7894 8	1.7838 8	1.7896 8	1.7898 8	1.7458 8			1.7953 8	1.7634 8		1.7797 7	1.7550 7
	M06-2X					1.8353 1
	PBEPBE	1.8981 8	1.8792 8	1.8347 8	1.9128 8	1.8221 8	1.8218 8	1.8171 8	1.8254 8	1.8255 8	1.7751 8	1.8573 1		1.8287 8	1.7976 8		1.8123 7	1.7970 8
	PBEPBEultrafine					1.8765 1
	HSEh1PBE					1.8467 1
Moller Plesset perturbation	MP2FC	1.8776 8	1.8716 8	1.8345 8	1.9050 8	1.8119 8	1.8116 8	1.8073 8	1.8025 8	1.8028 8	1.7567 8		1.8000 9	1.8127 8	1.7445 6		1.8053 8	1.7432 6
	MP2FU	1.8776 8	1.8712 8	1.8340 8	1.9034 8	1.8088 8	1.8085 8	1.8039 8	1.8023 8	1.8026 8	1.7446 8			1.8113 8	1.7408 6		1.8027 8	1.7195 5
	ROMP2	1.8538 3	1.7393 3	1.7393 3	1.8133 3	1.7053 3	1.7053 3	1.7031 3	1.6929 3	1.6929 3	1.6557 3			1.7075 3	1.6658 3		1.7054 3
	MP3					1.8037 8
	MP4	1.9059 1	1.8877 8			1.8268 8				1.7541 4					1.7443 5
	B2PLYP					1.8668 1		1.8623 1
Configuration interaction	CID		1.8531 8	1.8038 7	1.8729 7	1.7874 8			1.7674 7
Configuration interaction	CISD		1.8623 8	1.8080 7	1.8867 7	1.7901 8			1.7704 7
Quadratic configuration interaction	QCISD	1.9111 1	1.9019 8	1.8411 7	1.9610 6	1.8170 8	1.8167 8	1.8116 8	1.8079 8	1.8081 8	1.7567 8			1.8195 8	1.7671 8		1.7993 7	1.7571 7
Quadratic configuration interaction	QCISD(T)					1.8308 8				1.8795 1	1.8230 1			1.8274 7	1.7728 7
Coupled Cluster	CCD	1.9094 1	1.8698 8	1.8212 7	1.8992 8	1.8051 8	1.8048 8	1.7992 8	1.7946 8	1.7949 8	1.7492 8			1.8058 8	1.7590 8		1.7874 7	1.7484 7
	CCSD					1.8133 8								1.8072 7	1.7558 7
	CCSD(T)					1.8281 8				1.8790 1	1.8226 1			1.8235 7	1.7706 7	1.7525 6	1.8095 7	1.7689 7	1.7941 3
	CCSD(T)=FULL					1.8166 7								1.8216 7	1.7665 7		1.8134 6	1.7498 6

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	2.6927 8		2.6029 8		2.6832 8	2.4012 8
density functional	B1B95	1.9305 1
density functional	B3LYP	1.9115 8		1.9098 8		1.9156 8	1.9038 8
Moller Plesset perturbation	MP2FC	1.9154 8		1.9124 8		1.9205 8	1.9075 8

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.