III.G.1.a.

Comparison of levels of theory for Br-N

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	PM6	2.0176 1
composite	G2	2.1034 1
	G3	2.1102 1
	G3B3	2.1768 1
	CBS-Q	2.0874 1

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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1.9460 1	2.0641 1	2.0132 1	2.1207 1	2.1034 1	2.1034 1	2.0923 1	2.1593 1	2.1593 1	2.0470 1	2.1363 1	2.1534 1	2.1260 1	2.1263 1	2.1247 1	2.1204 1	2.1225 1
hartree fock	ROHF		2.0641 1	2.0132 1	2.1207 1	2.1034 1	2.1034 1	2.0923 1	2.1593 1	2.1593 1			2.1534 1	2.1260 1	2.1263 1	2.1247 1	2.1204 1	2.1225 1
density functional	LSDA	2.0463 1	2.0783 1	2.0783 1	2.1623 1	2.1017 1	2.1017 1	2.0850 1	2.1410 1	2.1410 1	2.0486 1		2.1281 1	2.1066 1		2.1019 1	2.0973 1
	BLYP	2.1004 1	2.2004 1	2.1592 1	2.2456 1	2.1943 1	2.1943 1	2.1828 1	2.2424 1	2.2424 1	2.1597 1		2.2254 1	2.2142 1
	B1B95	2.0201 1	2.0759 1	2.0759 1	2.1678 1	2.1195 1	2.1195 1	2.1054 1	2.1591 1	2.1591 1	2.0709 1		2.1520 1	2.1309 1		2.1274 1	2.1232 1
	B3LYP	2.0425 1	2.1504 1	2.1099 1	2.1960 1	2.1489 1	2.1489 1	2.1370 1	2.1928 1	2.1928 1	2.1072 1	2.1772 1	2.1780 1	2.1662 1	2.1602 1	2.1596 1	2.1566 1	2.1561 1
	B3LYPultrafine					2.1471 1
	B3PW91	2.0349 1	2.1329 1	2.0899 1	2.1801 1	2.1302 1	2.1302 1	2.1158 1	2.1686 1	2.1686 1	2.0835 1		2.1600 1	2.1403 1
	mPW1PW91	2.0213 1	2.1208 1	2.0767 1	2.1687 1	2.1191 1	2.1191 1	2.1051 1	2.1570 1	2.1570 1	2.0717 1		2.1500 1	2.1291 1		2.1255 1	2.1216 1
	PBEPBE	2.0797 1	2.1688 1	2.1275 1	2.2162 1	2.1619 1	2.1619 1	2.1470 1	2.2014 1	2.2014 1	2.1168 1		2.1897 1	2.1703 1		2.1673 1	2.1617 1
Moller Plesset perturbation	MP2FC	2.0474 1	2.2525 1	2.2055 1	2.3235 1	2.2100 1	2.2100 1	2.2037 1	2.2361 1	2.2361 1	2.1420 1	2.2195 1	2.2334 1	2.1818 1		2.2121 1	2.1730 1
	MP2FU	2.0473 1	2.2522 1	2.2044 1	2.3195 1	2.2042 1	2.2042 1	2.1967 1	2.2328 1	2.2328 1	2.1173 1		2.2317 1	2.1735 1		2.2091 1	2.1565 1
	MP3					2.1560 1
	MP4		2.3379 1			2.2303 1				2.2571 1				2.1990 1
Configuration interaction	CID		2.1408 1	2.0933 1	2.1929 1	2.1264 1			2.1488 1
Configuration interaction	CISD		2.1407 1	2.0921 1	2.1934 1	2.1271 1			2.1494 1
Quadratic configuration interaction	QCISD		2.1730 1	2.1173 1	2.2249 1	2.1472 1	2.1472 1	2.1336 1	2.1681 1	2.1681 1	2.0744 1		2.1698 1	2.1154 1		2.1381 1	2.1023 1
Quadratic configuration interaction	QCISD(T)					2.1807 1							2.2048 1	2.1473 1
Coupled Cluster	CCD		2.1830 1	2.1330 1	2.2313 1	2.1508 1	2.1508 1	2.1380 1	2.1656 1	2.1656 1	2.0769 1		2.1717 1	2.1165 1		2.1432 1	2.1055 1
	CCSD					2.1439 1							2.1674 1	2.1119 1
	CCSD(T)					2.1774 1							2.2028 1	2.1446 1	2.1329 1	2.1672 1	2.1341 1	2.1224 1
	CCSD(T)=FULL					2.1709 1							2.2011 1	2.1392 1		2.1643 1	2.1179 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	2.0690 1		2.0773 1		2.1220 1	2.0879 1
density functional	B3LYP	2.1686 1		2.1735 1		2.1999 1	2.1799 1
Moller Plesset perturbation	MP2FC	2.3213 1		2.3164 1		2.3288 1	2.3200 1

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.