III.G.1.a.

Comparison of levels of theory for N-Cl

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	1.6318 7
	PM3	1.6551 9
	PM6	1.6912 10
composite	G2	1.7116 9
	G3	1.7311 10
	G3B3	1.7761 10
	CBS-Q	1.7350 10

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	cc-pV(D+d)Z	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ
hartree fock	HF	1.8503 9	2.0062 10	1.8342 10	2.0703 10	1.7255 10	1.7311 10	1.7232 10	1.7451 10	1.7463 9	1.7155 9	1.8296 2	1.7365 10	1.7494 10	1.7172 10	1.7002 6	1.7344 10	1.7121 10	1.6337 4	1.6577 1	1.7242 8	1.6707 1	1.6392 1
hartree fock	ROHF	1.8079 3	1.8787 3	1.7858 3	1.8488 3	1.6989 3	1.6989 3	1.6785 3	1.7140 3	1.7140 3	1.6729 3			1.7121 3	1.6688 3	1.6548 3	1.6805 3	1.6546 3	1.6467 3	1.6577 1	1.6389 1		1.6392 1
density functional	LSDA	1.8635 9	1.8428 9	1.7931 9	1.8654 9	1.7454 9	1.7454 9	1.7377 9	1.7552 9	1.7552 9	1.7207 9			1.7541 9	1.7243 9	1.6002 3	1.7389 9	1.6640 7	1.5936 3	1.6136 1	1.5901 1	1.6304 1	1.5916 1
	SVWN		1.8794 9			1.7609 7		1.7376 9
	BLYP	1.9122 9	1.9427 10	1.8664 10	1.9311 10	1.8201 10	1.8201 10	1.8117 10	1.8332 10	1.8337 9	1.7959 9			1.8273 10	1.8005 10		2.0191 2			1.6652 1	1.6421 1	1.6813 1	1.6427 1
	B1B95	1.8597 9	1.8169 10	1.7939 10	1.8657 10	1.7472 10	1.7488 10	1.7414 10	1.7592 10	1.7592 9	1.7282 9			1.7598 10	1.7305 10	1.6082 4	1.7439 10	1.7000 6	1.6022 4	1.6260 1	1.6066 1	1.6403 1	1.6071 1
	B3LYP	1.8772 9	1.9049 10	1.8219 10	1.8902 10	1.7761 10	1.7761 10	1.7680 10	1.7876 10	1.7281 7	1.7545 9	1.9399 2	1.7777 10	1.7863 10	1.7585 10	1.6536 5	1.7707 10	1.7522 10	1.6197 4		1.7679 8	1.6606 1	1.6234 1
	B3LYPultrafine					1.7760 10		1.9469 2
	B3PW91	1.8386 7	1.8888 10	1.8022 10	1.8733 10	1.7564 10	1.7564 10	1.7493 10	1.7662 10	1.7088 7	1.7360 9			1.7673 10	1.7398 10		1.9319 2			1.6324 1		1.6478 1	1.6123 1
	mPW1PW91	1.8320 7	1.8797 10	1.7548 8	1.8640 10	1.7472 10	1.7230 9	1.7401 10	1.7566 10	1.7567 9	1.7273 9			1.7328 9	1.7311 10		1.9165 2				1.6088 1	1.6438 1	1.6093 1
	M06-2X					1.7373 9														1.6376 1	1.6160 1	1.6518 1	1.6169 1
	PBEPBE	1.8569 7	1.9159 10	1.7901 8	1.8642 8	1.7870 10	1.7870 10	1.7793 10	1.7983 10	1.7991 9	1.7634 9	1.9620 2		1.7949 10	1.7676 10	1.6246 4	1.7719 5	1.8224 6	1.6180 4	1.6419 1	1.6212 1	1.6577 1	1.6218 1
	PBEPBEultrafine					1.9206 3
	HSEh1PBE					1.7654 8														1.6280 1	1.6081 1	1.6430 1	1.6086 1
Moller Plesset perturbation	MP2FC	1.8558 5	1.9498 10	1.8281 10	1.9310 10	1.7522 10	1.7520 10	1.7437 10	1.7605 10	1.7614 9	1.7356 9		1.7547 10	1.7742 10	1.7349 10	1.6473 2	1.7659 10	1.6744 8		1.6403 1	1.7471 8	1.6532 1	1.6255 1
	MP2FU	1.8556 5	1.9229 9	1.7688 8	1.8779 8	1.7500 10	1.7498 10	1.7415 10	1.7585 10	1.6869 7	1.6629 7			1.7729 10	1.6744 8	1.5541 1	1.8403 4	1.6153 5		1.6385 1	1.7407 8	1.6516 1
	ROMP2	1.8133 3	1.8524 3	1.7456 3	1.8220 3	1.6501 3	1.6501 3	1.6368 3	1.6533 3	1.6533 3	1.6253 3			1.6660 3	1.6238 3	1.6077 3	1.6484 3	1.6129 3	1.6012 3	1.6383 1	1.6085 1		1.6085 1
	MP3					1.7392 10														1.6543 1	1.6260 1		1.6256 1
	MP4		1.9193 8			1.7790 10				1.7120 7					1.7379 5					1.6558 1	1.6259 1	1.6692 1	1.6255 1
	B2PLYP					1.7691 9		1.7614 10												1.6421 1	1.6184 1	1.6571 1	1.6220 1
Configuration interaction	CID		1.9037 8	1.7535 8	1.8758 8	1.7273 10			1.6929 8
Configuration interaction	CISD		1.9117 7	1.7601 8	1.8929 7	1.7315 10			1.6976 8
Quadratic configuration interaction	QCISD		1.9427 10	1.7939 8	1.9004 8	1.7565 10	1.7200 8	1.7389 9	1.7625 10	1.7622 9	1.6910 7			1.7659 9	1.7259 9					1.6590 1	1.6280 1	1.6731 1	1.6274 1
Quadratic configuration interaction	QCISD(T)		1.9303 1			1.7608 9	1.7763 1	1.7719 1	1.7757 1					1.7485 8	1.7098 8		1.6993 5	1.6355 4		1.6628 1	1.6316 1	1.6772 1	1.6313 1
Coupled Cluster	CCD		1.9121 8	1.7718 8	1.8859 8	1.7422 10	1.7046 8	1.6975 8	1.7038 8	1.6963 7	1.6768 7			1.7513 9	1.6846 8		1.7042 7	1.6695 7		1.6555 1	1.6258 1	1.6686 1	1.6254 1
	CCSD		1.9151 1			1.7524 10	1.7641 1	1.7598 1	1.7630 1					1.7818 1	1.7526 1
	CCSD(T)		1.9300 1			1.8849 3	1.8844 2	1.7716 1	1.7752 1					1.7460 8	1.7377 9	1.5425 2	1.6962 5	1.6315 4	1.4964 1	1.6606 1	1.6296 1	1.6749 1	1.6293 1
	CCSD(T)=FULL					1.7045 4										1.5390 2			1.4929 1	1.6585 1	1.6240 1	1.6730 1	1.6261 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	2.0863 10	1.7338 10	2.0963 10	1.7360 10	2.0721 10	2.0746 10
density functional	B1B95	1.9764 2	1.9082 2
density functional	B3LYP	1.8859 10	1.7838 10	1.8826 10	1.7813 10	1.8847 10	1.8850 10
Moller Plesset perturbation	MP2FC	1.9186 10	1.7643 10	1.9149 10	1.7624 10	1.8990 10	1.9046 10

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.