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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 | |
---|---|---|---|---|
Calcium atom anion | Ca- | → | CaH | Calcium monohydride |
Bonding changes |
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Bond type H-Ca gained 1 |
composite | G3B3 | 1478 |
---|---|---|
G4 | 1483 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1465 | 1580 | |||||||||
density functional | BLYP | 1470 | ||||||||||
B3LYP | 1584 | |||||||||||
M06-2X | 1451 | |||||||||||
PBE1PBE | 1457 | |||||||||||
TPSSh | 1477 | 1466 | 1476 | 1523 | ||||||||
wB97X-D | 1453 | 1471 | 1459 | 1495 | 1570 | 1459 | 1513 | |||||
B97D3 | 1459 | 1475 | 1459 | 1510 | 1502 | 1574 | 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 | ||
Moller Plesset perturbation | MP2 | 1448 | 1454 | 1609 | ||||||||
MP3 | 1469 | |||||||||||
MP3=FULL | 1452 | 1437 | ||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1712 | ||||||||
density functional | B3LYP | 1522 | ||||||||
PBEPBE | 1501 | |||||||||
Moller Plesset perturbation | MP2 | 1723 |