Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
---|---|---|---|---|
(E)-2-Butenenitrile | C4H5N | → | C4H6N+ | pyrrole, protonated |
Bonding changes |
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Bond type H-C changed by -1 Bond type C-C changed by -1 Bond type C=C changed by +1 Bond type C#N lost 1 Bond type C-N gained 2 Bond type H-N gained 2 |
composite | G3B3 | 823 |
---|---|---|
G4 | 783 |
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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1025 | 825 | 825 | 826 | 805 | 822 | 815 | 799 | 813 | 823 | 810 | 814 | 816 | 815 | 814 | 814 | |
density functional | LSDA | 1064 | 873 | 873 | 873 | 866 | 878 | 863 | 846 | 859 | 884 | 872 | 862 | 867 | ||||
BLYP | 998 | 824 | 824 | 822 | 812 | 825 | 806 | 794 | 806 | 828 | 818 | 805 | 808 | |||||
B1B95 | 1016 | 841 | 841 | 840 | 838 | 812 | 833 | 819 | 831 | 850 | 838 | 844 | 844 | |||||
B3LYP | 1013 | 834 | 834 | 834 | 823 | 836 | 822 | 807 | 820 | 839 | 813 | 830 | 820 | 823 | 818 | |||
B3LYPultrafine | 823 | 818 | ||||||||||||||||
B3PW91 | 1020 | 850 | 850 | 851 | 841 | 854 | 844 | 828 | 841 | 858 | 848 | 844 | 846 | |||||
mPW1PW91 | 1026 | 860 | 855 | 856 | 850 | 864 | 853 | 837 | 846 | 863 | 857 | 849 | 850 | |||||
M06-2X | 843 | 824 | ||||||||||||||||
PBEPBE | 1014 | 846 | 846 | 843 | 835 | 848 | 833 | 821 | 834 | 853 | 841 | 835 | 836 | |||||
PBEPBEultrafine | 835 | |||||||||||||||||
PBE1PBE | 845 | |||||||||||||||||
HSEh1PBE | 853 | 842 | 846 | 846 | ||||||||||||||
TPSSh | 838 | 840 | 854 | 841 | ||||||||||||||
wB97X-D | 856 | 846 | 848 | 844 | 839 | 850 | 847 | 845 | ||||||||||
B97D3 | 833 | |||||||||||||||||
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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 946 | 784 | 784 | 775 | 802 | 822 | 601 | 794 | 812 | 827 | 809 | 980 | 818 | 815 | |||
MP2=FULL | 803 | 823 | 812 | 794 | 813 | 821 | ||||||||||||
MP3 | 831 | 654 | ||||||||||||||||
MP3=FULL | 831 | 841 | ||||||||||||||||
B2PLYP | 812 | 816 | ||||||||||||||||
Configuration interaction | CID | 825 | ||||||||||||||||
CISD | 823 | |||||||||||||||||
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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 821 | 607 | |||||||||||||||
Coupled Cluster | CCD | 822 | ||||||||||||||||
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-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 | 835 | 812 | 834 | 805 | 829 | 829 | 814 | ||
density functional | B3LYP | 845 | 830 | 842 | 821 | 843 | 843 | 819 | ||
PBEPBE | 834 | |||||||||
Moller Plesset perturbation | MP2 | 777 | 801 | 779 | 802 | 772 | 772 | 816 |