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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 | |
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N-methylmethanimine | CH2NCH3 | → | C2H6N+ | aziridine, protonated |
Bonding changes |
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Bond type C-N changed by +1 Bond type H-C changed by -1 Bond type C=N lost 1 Bond type N-C gained 2 Bond type C-C gained 1 |
composite | G4 | 809 |
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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 864 | |||||||||||||||||
density functional | LSDA | ||||||||||||||||||
BLYP | |||||||||||||||||||
B1B95 | |||||||||||||||||||
B3LYP | 851 | 850 | |||||||||||||||||
B3LYPultrafine | |||||||||||||||||||
B3PW91 | |||||||||||||||||||
mPW1PW91 | |||||||||||||||||||
M06-2X | 878 | ||||||||||||||||||
PBEPBE | |||||||||||||||||||
PBE1PBE | |||||||||||||||||||
TPSSh | 868 | ||||||||||||||||||
wB97X-D | 874 | ||||||||||||||||||
B97D3 | 859 | 860 | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Moller Plesset perturbation | MP2 | 855 | 859 | ||||||||||||||||
MP2=FULL | |||||||||||||||||||
MP3 | |||||||||||||||||||
MP3=FULL | |||||||||||||||||||
MP4 | |||||||||||||||||||
B2PLYP | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
Quadratic configuration interaction | QCISD | ||||||||||||||||||
QCISD(T) | |||||||||||||||||||
Coupled Cluster | CCD | ||||||||||||||||||
CCSD | |||||||||||||||||||
CCSD(T) | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |
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 |