III.G.1.a.

Comparison of levels of theory for H-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	1.0145 51
	PM3	1.0954 186
	PM6	1.1345 227
composite	G2	1.0925 181
	G3	1.0613 209
	G3B3	1.0605 210
	CBS-Q	1.0685 150
molecular mechanics	DREIDING	1.0119 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)	6-311+G(3df,2pd)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	Sadlej_pVTZ
hartree fock	HF	1.0442 199	1.0229 224	1.0152 210	1.0076 210	1.0201 225	1.0101 210	1.0618 216	1.0079 210	1.0099 208	1.0090 208	1.0230 160	1.1105 20	1.1479 228	1.0158 210	1.0079 204	1.0185 78	1.0124 207	1.0149 215	1.0392 68	0.9902 4	1.0225 4	1.0142 4	1.0033 6
hartree fock	ROHF	1.0529 6	1.1231 13	1.1279 12	1.1990 7	1.0835 18	1.1140 12	1.1129 12	1.1114 12	1.1817 7	1.0120 6	1.0222 1			1.1204 12	1.1099 12	1.2450 5	1.1847 7	1.1775 7	1.4101 3
density functional	LSDA	1.0823 213	1.0493 219	1.0491 221	1.0400 220	1.0435 220	1.0422 220	1.0418 215	1.0407 219	1.0409 218	1.0376 210			1.0156 1	1.0445 215	1.0392 219	1.0359 11	1.0401 207	1.0812 25	1.0401 7
	SVWN		1.1656 185			1.1637 179	1.0174 1	1.1593 179	1.0159 1	1.0159 1	1.0149 1				1.0210 1	1.0143 1
	BLYP	1.1099 199	1.0479 210	1.0529 166	1.0375 208	1.0395 209	1.0377 210	1.0366 206	1.0394 166	1.0357 204	1.0551 208			1.0142 1	1.0438 206	1.0326 208		1.0573 143	1.0218 3
	B1B95	1.1045 201	1.0674 212	1.0638 208	1.0586 213	1.0571 206	1.0596 212	1.0399 212	1.0541 207	1.0544 207	1.0590 207			1.0035 1	1.0649 211	1.0556 209	1.0334 19	1.0604 205	1.0478 46	1.0349 12
	B3LYP	1.0728 202	1.0384 222	1.0358 208	1.0267 210	1.0439 222	1.0278 210	1.0305 219	1.0258 206	1.0467 78	1.0463 202	1.0414 134	1.0694 16	1.1650 231	1.0453 210	1.0248 193	1.0515 74	1.0372 130	1.0608 131	1.0426 63	1.0062 4	1.0485 4	1.0370 4	1.0198 6
	B3LYPultrafine		1.1124 17			1.0823 215		1.0547 48					1.1235 17				1.0323 3		1.1229 17
	B3PW91	1.0933 70	1.0346 210	1.0346 208	1.0254 208	1.0283 203	1.0265 208	1.0293 166	1.0247 208	1.0455 78	1.0442 208			1.0064 1	1.0322 208	1.0234 204		1.0482 141
	mPW1PW91	1.0908 83	1.0265 209	1.0502 96	1.0422 210	1.0261 206	1.0904 208	1.0237 208	1.0226 208	1.0233 207	1.0422 208			1.0047 1	1.0301 208	1.0298 131		1.0528 150	1.1564 9
	M06-2X	1.6458 2	1.6455 2	1.6256 2	1.6474 2	1.1469 204	1.5970 2	1.6014 2	1.5999 2	1.5951 2	1.5886 2			1.0066 1	1.6000 2	1.5905 2		2.1943 1	2.1801 1
	PBEPBE	1.1039 75	1.0495 215	1.0680 90	1.0557 90	1.0414 218	1.0363 209	1.0384 219	1.0344 210	1.0348 207	1.0916 201	1.0497 138	1.0731 16	1.0144 1	1.0431 197	1.0326 209	1.0469 19	1.0806 36	1.0521 79	1.0481 17				1.0280 6
	PBEPBEultrafine		1.1156 17			1.0393 167		1.1154 18					1.1237 17						1.1232 17
	HSEh1PBE	1.6494 2	1.6453 2	1.6245 2	1.6477 2	1.1554 189	1.5972 2	1.6016 2	1.5997 2	1.5943 2	1.5890 2			1.0057 1	1.6008 2	1.5903 2		2.1970 1	2.1817 1
Moller Plesset perturbation	MP2FC	1.0889 71	1.0405 226	1.0338 207	1.0287 209	1.0759 228	1.0239 210	1.0314 225	1.0235 198	1.0252 208	1.0586 140	1.0150 5	1.0797 14	1.1618 233	1.0331 210	1.0744 148	1.0654 29	1.0388 128	1.0601 76	1.0847 21	1.0060 4	1.0349 7	1.0225 7	1.0222 6
	MP2FU	1.0893 66	1.0422 136	1.0482 100	1.0436 98	1.0330 210	1.0269 162	1.0262 165	1.0228 203	1.0436 76	1.0417 76			1.0084 1	1.0396 135	1.0338 96	1.0712 25	1.0527 45	1.0589 31	1.0825 21	1.0036 4	1.0341 7	1.0213 7
	ROMP2	1.4746 3	1.4476 3	1.4476 3	1.4631 3	1.3289 4	1.3222 4	1.3185 4	1.3236 4	1.3197 4	1.3152 4				1.3318 4	1.3117 4	1.0659 1	1.3286 4	1.0611 2	1.0669 1
	MP3					1.0274 205
	MP4	1.0760 7	1.0551 80	1.0195 6	1.0141 3	1.0408 99			1.0219 19	1.0531 50	1.0228 5					1.0545 42
	B2PLYP	1.6529 2	1.6516 2	1.6293 2	1.6553 2	1.1573 185	1.6011 2	1.1451 201	1.6041 2	1.5974 2	1.5924 2			1.0065 1	1.6050 2	1.5928 2		2.2095 1	2.1923 1
Configuration interaction	CID	1.0744 6	1.0490 89	1.0476 89	1.0411 88	1.0265 162	1.0099 4	1.0092 4	1.0255 105	1.0531 12	1.0134 5				1.0187 4	1.0136 13
Configuration interaction	CISD	1.0663 10	1.0475 103	1.0485 89	1.0419 89	1.0273 161	1.0095 6	1.0096 4	1.0337 88	1.0534 12	1.0136 5				1.0191 4	1.0144 13
Quadratic configuration interaction	QCISD	1.0806 11	1.0735 171	1.0476 98	1.0420 91	1.0371 140	1.0321 104	1.0332 98	1.0293 124	1.0377 86	1.0558 44			1.0058 1	1.0547 110	1.0461 54		1.1659 9	1.1198 13
Quadratic configuration interaction	QCISD(T)		1.0404 2			1.1060 76	1.0278 19	1.0271 19	1.0255 28	1.0303 5	1.0343 2				1.0719 42	1.0572 42		1.0392 15	1.0359 18
Coupled Cluster	CCD	1.0806 11	1.0513 104	1.0492 84	1.0420 85	1.0600 168	1.0325 98	1.0328 94	1.0322 102	1.0527 48	1.0554 43	1.0157 5		1.0048 1	1.0541 110	1.0434 55		1.0769 28	1.0723 27			1.0368 3	1.0232 3
	CCSD		1.0371 2			1.1019 71	1.0263 19	1.0236 22	1.0245 25	1.0384 3	1.0318 2				1.0859 23	1.0713 23
	CCSD(T)		1.0955 14			1.0528 89	1.0256 29	1.0677 23	1.0256 27	1.0326 6	1.0343 2	1.0199 4	1.1533 7		1.0657 49	1.0503 50	1.1195 14	1.0739 31	1.0888 35	1.1279 13		1.0388 7	1.0253 7
	CCSD(T)=FULL					1.0759 35									1.1122 16	1.0961 16	1.0357 13	1.1308 12	1.1188 12	1.0400 10		1.0381 7	1.0241 7

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	1.0137 210	1.0165 206	1.0107 210	1.0184 210	1.0144 214	1.0099 210
density functional	B1B95	1.0454 170	1.0447 163	1.0259 7	1.0259 7	1.0264 7	1.0265 7
	B3LYP	1.0346 209	1.0360 205	1.0303 208	1.0317 204	1.0335 212	1.0301 208
	B3LYPultrafine				1.2497 4
Moller Plesset perturbation	MP2FC	1.0378 208	1.0356 203	1.0334 210	1.0353 210	1.0376 214	1.0338 210

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.