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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 | |
---|---|---|---|---|
Zinc atom | Zn | → | ZnH+ | Zinc, protonated |
Bonding changes |
---|
Bond type H-Zn gained 1 |
composite | G1 | 650 |
---|---|---|
G2MP2 | 666 | |
G2 | 642 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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 | 695 | 682 | ||||||||||||||
density functional | BLYP | ||||||||||||||||
B1B95 | |||||||||||||||||
B3LYP | 688 | ||||||||||||||||
B3LYPultrafine | |||||||||||||||||
B3PW91 | |||||||||||||||||
mPW1PW91 | |||||||||||||||||
M06-2X | |||||||||||||||||
PBEPBE | 635 | ||||||||||||||||
PBEPBEultrafine | |||||||||||||||||
PBE1PBE | |||||||||||||||||
HSEh1PBE | |||||||||||||||||
TPSSh | 730 | ||||||||||||||||
wB97X-D | 648 | ||||||||||||||||
B97D3 | 663 | 659 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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 | 671 | |||||||||||||||
MP2=FULL | |||||||||||||||||
MP3 | |||||||||||||||||
MP3=FULL | |||||||||||||||||
MP4 | |||||||||||||||||
B2PLYP | |||||||||||||||||
B2PLYP=FULL | |||||||||||||||||
Configuration interaction | CID | ||||||||||||||||
CISD | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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 | ||
Quadratic configuration interaction | QCISD | ||||||||||||||||
QCISD(T) | |||||||||||||||||
Coupled Cluster | CCD | ||||||||||||||||
CCSD | |||||||||||||||||
CCSD(T) | |||||||||||||||||
CCSD(T)=FULL | |||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 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 | |||||||||
density functional | B3LYP | |||||||||
PBEPBE | ||||||||||
Moller Plesset perturbation | MP2 |