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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
boron trihydride anion | BH3- | → | BH4 | borohydride |
Bonding changes |
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Bond type H-B changed by +1 |
semi-empirical | PM6 | |
---|---|---|
composite | G4 | 1335 |
3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1425 | 1386 | 1328 | |||||||||
density functional | BLYP | 1473 | |||||||||||
B3LYP | 1398 | ||||||||||||
B3LYPultrafine | 1378 | ||||||||||||
M06-2X | 1426 | ||||||||||||
PBE1PBE | 1393 | ||||||||||||
TPSSh | 1462 | 1393 | 1417 | 1419 | |||||||||
wB97X-D | 1425 | 1457 | 1389 | 1422 | 1403 | 1379 | 1413 | 1389 | |||||
B97D3 | 1404 | ||||||||||||
3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1441 | 1391 | 1395 | |||||||||
MP3 | 1411 | ||||||||||||
MP3=FULL | 1446 | 1385 | |||||||||||
B2PLYP | 1404 | ||||||||||||
Coupled Cluster | CCSD | 1388 | |||||||||||
CCSD(T)=FULL | 1389 | ||||||||||||
3-21G* | 6-31G* | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1389 | ||||||||
density functional | B3LYP | 1401 | ||||||||
PBEPBE | 1400 | |||||||||
Moller Plesset perturbation | MP2 | 1391 |