![]() |
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 | |
---|---|---|---|---|
Magnesium atom anion | Mg- | → | MgH | magnesium monohydride |
Bonding changes |
---|
Bond type H-Mg gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 1468 |
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 | 1511 | 1789 | 1433 | ||||||||||
density functional | BLYP | 1515 | ||||||||||||
B3LYP | 1765 | |||||||||||||
B3LYPultrafine | 1461 | |||||||||||||
M06-2X | 1521 | |||||||||||||
PBE1PBE | 1496 | |||||||||||||
TPSSh | 1514 | 1480 | 1516 | 1503 | ||||||||||
wB97X-D | 1520 | 1511 | 1477 | 1505 | 1776 | 1507 | 1502 | 1475 | ||||||
B97D3 | 1513 | 1516 | 1477 | 1509 | 1480 | 1769 | 1504 | 1469 | ||||||
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 | 1497 | 1484 | 1807 | ||||||||||
MP2=FULL | 1473 | |||||||||||||
MP3 | 1506 | |||||||||||||
MP3=FULL | 1489 | 1457 | ||||||||||||
MP4 | 1463 | |||||||||||||
B2PLYP | 1499 | |||||||||||||
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 | 1527 | ||||||||
density functional | B3LYP | 1537 | ||||||||
PBEPBE | 1513 | |||||||||
Moller Plesset perturbation | MP2 | 1537 |