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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 | |
---|---|---|---|---|
cyanamide | NH2CN | → | NH2CNH+ | cyanamide, cn protonated |
Bonding changes |
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Bond type H-N changed by +1 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 796 |
G3 | 800 | |
G3B3 | 803 | |
G4 | 777 | |
CBS-Q | 798 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 916 | 835 | 835 | 819 | 809 | 822 | 811 | 806 | 817 | 828 | 816 | 813 | 814 | 819 | 818 | 806 | 816 | 816 |
density functional | BLYP | 848 | 848 | ||||||||||||||||
B1B95 | 844 | 844 | 830 | ||||||||||||||||
B3LYP | 846 | 846 | 830 | ||||||||||||||||
B3LYPultrafine | 846 | ||||||||||||||||||
B3PW91 | 847 | 847 | 833 | ||||||||||||||||
mPW1PW91 | 845 | 845 | 831 | ||||||||||||||||
M06-2X | 830 | 830 | 818 | 717 | 733 | 712 | |||||||||||||
PBEPBE | 846 | 846 | |||||||||||||||||
PBEPBEultrafine | 846 | ||||||||||||||||||
PBE1PBE | 844 | 844 | 829 | ||||||||||||||||
HSEh1PBE | 844 | 844 | 829 | ||||||||||||||||
TPSSh | 843 | 843 | 832 | 822 | 744 | ||||||||||||||
wB97X-D | 849 | ||||||||||||||||||
B97D3 | 854 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 827 | 827 | ||||||||||||||||
MP2=FULL | 827 | 827 | 815 | 806 | |||||||||||||||
MP3 | |||||||||||||||||||
MP3=FULL | 805 | 732 | |||||||||||||||||
MP4 | 842 | ||||||||||||||||||
MP4=FULL | 842 | ||||||||||||||||||
B2PLYP | 838 | 838 | 819 | ||||||||||||||||
B2PLYP=FULL | 838 | 838 | 819 | ||||||||||||||||
Configuration interaction | CID | 842 | 842 | 821 | 806 | 713 | |||||||||||||
CISD | 843 | 843 | 822 | 806 | 714 | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 844 | 844 | ||||||||||||||||
QCISD(T) | |||||||||||||||||||
QCISD(T)=FULL | |||||||||||||||||||
Coupled Cluster | CCD | 840 | 840 | 813 | 819 | 811 | |||||||||||||
CCSD | |||||||||||||||||||
CCSD=FULL | 730 | ||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | 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 | 819 | 804 | 814 | 800 | 820 | 820 | 818 | ||
density functional | B3LYP | 822 | 817 | 827 | 827 | |||||
PBEPBE | ||||||||||
Moller Plesset perturbation | MP2 | 793 | 780 | 786 | 794 | 793 |