Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | PM3 | 2.3922 6 |
---|---|---|
PM6 | 2.4296 7 |
|
composite | G2 | 2.3989 6 |
G3 | 2.4215 6 |
|
G3B3 | 2.4628 6 |
|
G4 | 2.4093 7 |
|
CBS-Q | 2.4014 6 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.4573 7 |
2.4573 7 |
2.5158 7 |
2.4601 7 |
2.4110 6 |
2.3625 7 |
|||
ROHF | 2.4110 6 |
|||||||||
density functional | LSDA | 2.4174 6 |
||||||||
BLYP | 2.4889 6 |
2.4865 6 |
||||||||
B1B95 | 2.4162 6 |
2.4152 6 |
||||||||
B3LYP | 2.5086 7 |
2.5086 7 |
2.5617 7 |
2.5054 7 |
2.4538 6 |
2.4032 7 |
||||
B3LYPultrafine | 2.4538 6 |
2.4528 6 |
||||||||
B3PW91 | 2.4329 6 |
2.4323 6 |
||||||||
mPW1PW91 | 2.4258 6 |
2.4258 6 |
||||||||
M06-2X | 2.4284 6 |
2.4286 6 |
||||||||
PBEPBE | 2.4562 6 |
2.4066 7 |
||||||||
PBEPBEultrafine | 2.4562 6 |
2.4540 6 |
||||||||
PBE1PBE | 2.4245 6 |
2.4244 6 |
||||||||
HSEh1PBE | 2.4284 6 |
2.4278 6 |
||||||||
TPSSh | 2.4309 6 |
2.4302 6 |
||||||||
wB97X-D | 2.5298 6 |
2.5298 6 |
2.5837 6 |
2.5253 6 |
2.4227 6 |
2.4235 6 |
||||
B97D3 | 2.4634 6 |
2.4583 6 |
||||||||
Moller Plesset perturbation | MP2 | 2.5763 7 |
2.5763 7 |
2.6294 7 |
2.5696 7 |
2.4228 6 |
2.3798 7 |
|||
MP2=FULL | 2.4157 6 |
2.4113 6 |
||||||||
MP3 | 2.4247 6 |
2.4255 6 |
||||||||
MP3=FULL | 2.4198 6 |
2.4190 6 |
||||||||
MP4 | 2.4354 6 |
2.4353 6 |
||||||||
MP4=FULL | 2.4279 6 |
2.4250 6 |
||||||||
B2PLYP | 2.4438 6 |
2.4433 6 |
||||||||
B2PLYP=FULL | 2.4416 6 |
2.4402 6 |
||||||||
B2PLYP=FULLultrafine | 2.4416 6 |
2.4402 6 |
||||||||
Configuration interaction | CID | 2.3988 6 |
2.3987 6 |
|||||||
CISD | 2.3991 6 |
2.3989 6 |
||||||||
Quadratic configuration interaction | QCISD | 2.4207 6 |
2.4219 6 |
|||||||
QCISD(T) | 2.4341 6 |
2.4346 6 |
||||||||
QCISD(T)=FULL | 2.4275 6 |
2.4257 6 |
||||||||
Coupled Cluster | CCD | 2.4181 6 |
2.4187 6 |
|||||||
CCSD | 2.4206 6 |
2.4217 6 |
||||||||
CCSD=FULL | 2.4147 6 |
2.4132 6 |
||||||||
CCSD(T) | 2.4338 6 |
2.4343 6 |
||||||||
CCSD(T)=FULL | 2.4274 6 |
2.4254 6 |