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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 | |
---|---|---|---|---|
Hydrogen cyanide anion | HCN- | → | HCNH | methyleneazane |
Bonding changes |
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Bond type H-N gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G4 | 1456 |
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 | 1572 | 1531 | 1376 | ||||||||||
density functional | BLYP | 1563 | ||||||||||||
B3LYP | 1507 | |||||||||||||
B3LYPultrafine | 1447 | |||||||||||||
M06-2X | 1579 | |||||||||||||
PBE1PBE | 1564 | |||||||||||||
TPSSh | 1567 | 1502 | 1578 | 1533 | ||||||||||
wB97X-D | 1595 | 1568 | 1503 | 1547 | 1517 | 1503 | 1535 | 1411 | ||||||
B97D3 | 1601 | 1576 | 1503 | 1552 | 1545 | 1521 | 1539 | 1425 | ||||||
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 | 1511 | 1475 | 1508 | ||||||||||
MP3 | ||||||||||||||
MP3=FULL | 1560 | 1510 | ||||||||||||
Coupled Cluster | CCSD | 1540 | ||||||||||||
CCSD(T)=FULL | 1562 | |||||||||||||
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 | 1535 | ||||||||
density functional | B3LYP | 1511 | ||||||||
PBEPBE | 1507 | |||||||||
Moller Plesset perturbation | MP2 | 1505 |