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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 | |
---|---|---|---|---|
aluminum monohydride anion | AlH- | → | AlH2 | aluminum dihydride |
Bonding changes |
---|
Bond type H-Al changed by +1 |
composite | G1 | 1495 |
---|---|---|
G2MP2 | 1498 | |
G4 | 1470 |
3-21G | 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 | 1531 | 1533 | 1505 | ||||||||||
ROHF | 1534 | |||||||||||||
density functional | BLYP | 1520 | ||||||||||||
B3LYP | 1524 | |||||||||||||
B3LYPultrafine | 1492 | |||||||||||||
M06-2X | 1531 | 1521 | ||||||||||||
PBE1PBE | 1510 | |||||||||||||
HSEh1PBE | 1500 | 1510 | 1492 | 1509 | ||||||||||
TPSSh | 1528 | 1513 | 1532 | 1529 | ||||||||||
wB97X-D | 1530 | 1521 | 1504 | 1513 | 1522 | 1504 | 1520 | 1499 | ||||||
B97D3 | 1520 | 1530 | 1512 | 1520 | 1511 | 1532 | 1529 | 1504 | ||||||
3-21G | 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 | 1521 | 1507 | 1539 | ||||||||||
MP3 | 1527 | |||||||||||||
MP3=FULL | 1516 | 1511 | ||||||||||||
MP4 | 1516 | |||||||||||||
B2PLYP | 1522 | 1521 | ||||||||||||
3-21G | 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 | 1534 | ||||||||
density functional | B3LYP | 1526 | ||||||||
PBEPBE | 1507 | |||||||||
Moller Plesset perturbation | MP2 | 1529 |