III.G.1.a.

Comparison of levels of theory for Be-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	AM1	1.5470 3
	PM3	1.4682 4
	PM6	1.3657 5
composite	G2	1.4932 4
	G3	1.4932 4
	G3B3	1.5258 4
	CBS-Q	1.4926 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)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ
hartree fock	HF	1.5190 4	1.5353 4	1.5353 4	1.5286 4	1.5130 4	1.4932 4	1.4960 4	1.4883 4	1.4883 4	1.4899 4	1.6083 5	1.4962 4	1.4907 4	1.4886 4	1.5023 4	1.4931 4	1.4899 4
hartree fock	ROHF	1.4977 4	1.5282 4	1.5282 4	1.5216 4	1.4883 4	1.4883 4	1.4906 4	1.4828 4	1.4828 4	1.4534 3		1.4907 4	1.4858 4	1.4635 2	1.4640 3	1.4564 3	1.4651 2
density functional	LSDA	1.5603 3	1.5701 3	1.5701 3	1.5663 3	1.5358 3	1.5358 3	1.5386 3	1.5285 3	1.5285 3	1.4989 2		1.5396 3	1.5298 3	1.4946 2	1.5087 2	1.4999 2	1.4960 2
	SVWN		1.5737 5			1.5284 4		1.5377 5
	BLYP	1.5601 4	1.5716 4	1.5716 4	1.5684 4	1.5402 4	1.5402 4	1.5435 4	1.5327 4	1.5327 4	1.5368 4		1.5424 4	1.5345 4
	B1B95	1.5421 4	1.5611 4	1.5611 4	1.5573 4	1.5266 4	1.5266 4	1.5293 4	1.5200 4	1.5200 4	1.5231 4		1.5301 4	1.5216 4	1.5184 4	1.5085 3	1.5330 3	1.5198 4
	B3LYP	1.5433 4	1.5597 4	1.5597 4	1.5555 4	1.5258 4	1.5258 4	1.5284 4	1.5186 4	1.5186 4	1.5226 4	1.5531 5	1.5283 4	1.5205 4	1.5174 4	1.5324 4	1.5226 4	1.5189 4
	B3LYPultrafine					1.5258 4
	B3PW91	1.5431 4	1.5637 4	1.5637 4	1.5592 4	1.5281 4	1.5281 4	1.5302 4	1.5220 4	1.5220 4	1.5249 4		1.5320 4	1.5233 4
	mPW1PW91	1.5396 4	1.5623 4	1.5623 4	1.5578 4	1.5263 4	1.5263 4	1.5284 4	1.5202 4	1.5202 4	1.5229 4		1.5303 4	1.5217 4
	M06-2X					1.5335 5
	PBEPBE	1.5568 4	1.5740 4	1.5740 4	1.5703 4	1.5408 4	1.5408 4	1.5433 4	1.5339 4	1.5339 4	1.5373 4		1.5444 4	1.5351 4	1.5317 4			1.5333 4
	HSEh1PBE					1.5279 3
Moller Plesset perturbation	MP2FC	1.5388 4	1.5661 4	1.5661 4	1.5681 4	1.5348 4	1.5348 4	1.5426 4	1.5389 4	1.5389 4	1.5314 4	1.5715 5	1.5440 4	1.5394 4	1.5350 4	1.5550 4	1.5407 4	1.5493 3
	MP2FU	1.5388 4	1.5660 4	1.5660 4	1.5680 4	1.5327 4	1.5327 4	1.5405 4	1.5377 4	1.5377 4	1.5240 4		1.5427 4	1.5310 4	1.5299 4		1.5242 2	1.5420 3
	ROMP2	1.5112 2	1.5582 2	1.5582 2	1.5522 2	1.5223 2	1.5223 2	1.5315 2	1.5336 2	1.5336 2	1.5184 2		1.5354 2	1.5330 2	1.5277 2	1.5432 2	1.5309 2	1.5271 2
	MP3					1.5383 4
	MP4		1.5758 4			1.5411 4				1.5455 4				1.5328 2
	B2PLYP					1.5474 5		1.5503 5
Configuration interaction	CID		1.5714 4	1.5714 4	1.5727 4	1.5296 4			1.5326 4
Configuration interaction	CISD		1.5844 4	1.5844 4	1.5854 4	1.5340 4			1.5359 4
Quadratic configuration interaction	QCISD		1.5705 4	1.5705 4	1.5628 4	1.5145 4	1.5145 4	1.5920 2	1.5118 3	1.5118 3	1.5110 3		1.5240 3	1.5128 3
Quadratic configuration interaction	QCISD(T)					1.5598 4							1.5767 4	1.5523 4		1.5804 4	1.5527 4
Coupled Cluster	CCD		1.5752 4	1.5752 4	1.5776 4	1.5361 4	1.5361 4	1.5428 4	1.5390 4	1.5390 4	1.5306 4		1.5462 4	1.5377 4		1.5564 4	1.5385 4
	CCSD					1.5542 3
	CCSD(T)					1.5703 3							1.5424 4	1.5296 4	1.5242 4	1.5540 4	1.5335 4	1.5593 2
	CCSD(T)=FULL					1.5015 3									1.5167 4	1.6348 1		1.5505 2

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	1.5361 4	1.5010 4	1.5227 4	1.4927 4	1.5433 4	1.5429 4
density functional	B3LYP	1.5706 4	1.5406 4	1.5592 4	1.5326 4	1.5701 4	1.5698 4
Moller Plesset perturbation	MP2FC	1.5837 4	1.5492 4	1.5707 4	1.5426 4	1.5816 4	1.5804 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.