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 | 1.6771 1 |
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3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
---|---|---|---|---|---|---|
hartree fock | HF | 1.6384 1 |
1.6308 1 |
1.6335 4 |
1.6094 1 |
|
ROHF | 1.6396 1 |
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density functional | LSDA | 1.6693 1 |
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BLYP | 1.6772 1 |
1.6599 1 |
1.6670 4 |
1.6385 1 |
||
B1B95 | 1.6532 1 |
1.6388 1 |
1.6438 4 |
1.6184 1 |
||
B3LYP | 1.6615 1 |
1.6469 1 |
1.6532 4 |
1.6261 1 |
||
B3LYPultrafine | 1.6575 3 |
|||||
B3PW91 | 1.6573 1 |
1.6425 1 |
1.6496 4 |
1.6230 1 |
||
mPW1PW91 | 1.6536 1 |
1.6395 1 |
1.6468 4 |
1.6199 1 |
||
M06-2X | 1.6371 1 |
1.6470 3 |
||||
PBEPBE | 1.6714 1 |
1.6538 1 |
1.6626 4 |
1.6338 1 |
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PBEPBEultrafine | 1.6672 3 |
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PBE1PBE | 1.6523 3 |
|||||
HSEh1PBE | 1.6542 3 |
|||||
TPSSh | 1.6525 3 |
|||||
wB97X-D | 1.6374 1 |
1.6490 3 |
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B97D3 | 1.6659 1 |
1.6606 3 |
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3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Moller Plesset perturbation | MP2 | 1.6568 1 |
1.6451 1 |
1.6419 1 |
1.6513 4 |
1.6056 1 |
MP2=FULL | 1.6569 1 |
1.6454 1 |
1.6502 4 |
1.6068 1 |
||
ROMP2 | 1.6564 1 |
|||||
MP3 | 1.6634 1 |
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MP3=FULL | 1.6601 3 |
|||||
MP4 | 1.6679 1 |
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MP4=FULL | 1.6693 1 |
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B2PLYP | 1.6536 3 |
|||||
B2PLYP=FULL | 1.6541 3 |
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B2PLYP=FULLultrafine | 1.6541 3 |
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Configuration interaction | CID | 1.6699 1 |
1.6506 1 |
1.6511 4 |
1.6065 1 |
|
CISD | 1.6717 1 |
1.6517 1 |
1.6519 4 |
1.6074 1 |
||
3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** | ||
Quadratic configuration interaction | QCISD | 1.6735 1 |
1.6562 1 |
1.6600 4 |
1.6120 1 |
|
QCISD(T) | 1.6741 1 |
1.6582 1 |
1.6627 4 |
1.6134 1 |
||
QCISD(T)=FULL | 1.6734 1 |
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Coupled Cluster | CCD | 1.6715 1 |
1.6547 1 |
1.6585 4 |
1.6105 1 |
|
CCSD | 1.6639 3 |
|||||
CCSD=FULL | 1.6702 1 |
|||||
CCSD(T) | 1.6741 1 |
1.6582 1 |
1.6627 4 |
1.6134 1 |
||
CCSD(T)=FULL | 1.6740 1 |
|||||
3-21G | 3-21G* | 6-31G* | 6-311G* | 6-311G** |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.6225 3 |
1.6190 3 |
1.6158 3 |
1.6206 3 |
1.6150 4 |
1.6092 4 |
|||
ROHF | 1.6123 2 |
1.6065 2 |
||||||||
density functional | LSDA | 1.6430 4 |
1.6372 4 |
|||||||
BLYP | 1.6502 4 |
1.6440 4 |
||||||||
B1B95 | 1.6411 1 |
1.6393 1 |
1.6380 1 |
1.6407 1 |
1.6277 4 |
1.6220 4 |
||||
B3LYP | 1.6498 3 |
1.6475 3 |
1.6407 3 |
1.6457 3 |
1.6361 4 |
1.6304 4 |
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B3LYPultrafine | 1.6361 4 |
1.6304 4 |
||||||||
B3PW91 | 1.6329 4 |
1.6274 4 |
||||||||
mPW1PW91 | 1.6302 4 |
1.6246 4 |
||||||||
M06-2X | 1.6270 4 |
1.6216 4 |
||||||||
PBEPBE | 1.6460 4 |
1.6402 4 |
||||||||
PBEPBEultrafine | 1.6460 4 |
1.6402 4 |
||||||||
PBE1PBE | 1.6314 4 |
1.6257 4 |
||||||||
HSEh1PBE | 1.6329 4 |
1.6273 4 |
||||||||
TPSSh | 1.6331 4 |
1.6274 4 |
||||||||
wB97X-D | 1.6469 2 |
1.6447 2 |
1.6357 2 |
1.6421 2 |
1.6285 4 |
1.6231 4 |
||||
B97D3 | 1.6408 4 |
1.6348 4 |
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Moller Plesset perturbation | MP2 | 1.6421 3 |
1.6385 3 |
1.6338 3 |
1.6394 3 |
1.6151 4 |
1.6055 4 |
|||
MP2=FULL | 1.6124 4 |
1.6008 4 |
||||||||
ROMP2 | 1.6147 4 |
1.6052 4 |
||||||||
MP3 | 1.6182 4 |
1.6096 4 |
||||||||
MP3=FULL | 1.6156 4 |
1.6051 4 |
||||||||
MP4 | 1.6215 4 |
1.6131 4 |
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MP4=FULL | 1.6188 4 |
1.6082 4 |
||||||||
B2PLYP | 1.6275 4 |
1.6204 4 |
||||||||
B2PLYP=FULL | 1.6267 4 |
1.6190 4 |
||||||||
B2PLYP=FULLultrafine | 1.6267 4 |
1.6190 4 |
||||||||
Configuration interaction | CID | 1.6158 4 |
1.6024 4 |
|||||||
CISD | 1.6166 4 |
1.6029 4 |
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Quadratic configuration interaction | QCISD | 1.6216 4 |
1.6125 4 |
|||||||
QCISD(T) | 1.6237 4 |
1.6152 4 |
||||||||
QCISD(T)=FULL | 1.6210 4 |
1.6104 4 |
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Coupled Cluster | CCD | 1.6203 4 |
1.6110 4 |
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CCSD | 1.6216 4 |
1.6124 4 |
||||||||
CCSD=FULL | 1.6188 4 |
1.6076 4 |
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CCSD(T) | 1.6237 4 |
1.6152 4 |
||||||||
CCSD(T)=FULL | 1.6210 4 |
1.6104 4 |