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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 | |
---|---|---|---|---|
(E)-2-Butenenitrile | C4H5N | → | C4H6N+ | pyrrole, alpha-protonated |
Bonding changes |
---|
Bond type C#N lost 1 Bond type C-N gained 1 Bond type C=N gained 1 Bond type H-N gained 1 |
composite | G3B3 | 899 |
---|---|---|
G4 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1117 | 901 | 901 | 918 | 908 | 920 | 911 | 898 | 907 | 921 | 902 | 910 | 909 | 910 | 908 | 908 | |
density functional | LSDA | 1155 | 955 | 955 | 965 | 963 | 971 | 954 | 938 | 946 | 975 | 963 | 949 | 956 | ||||
BLYP | 1086 | 904 | 904 | 913 | 909 | 918 | 897 | 885 | 894 | 919 | 908 | 892 | 897 | |||||
B1B95 | 1104 | 919 | 919 | 930 | 934 | 908 | 923 | 910 | 919 | 940 | 929 | 931 | 933 | 929 | ||||
B3LYP | 1101 | 913 | 913 | 925 | 920 | 930 | 913 | 899 | 908 | 930 | 901 | 920 | 907 | 912 | 905 | |||
B3LYPultrafine | 920 | 905 | ||||||||||||||||
B3PW91 | 1110 | 930 | 930 | 943 | 938 | 948 | 936 | 922 | 931 | 950 | 940 | 932 | 936 | |||||
mPW1PW91 | 1116 | 939 | 935 | 948 | 947 | 957 | 944 | 931 | 936 | 955 | 949 | 937 | 941 | |||||
M06-2X | 912 | 911 | ||||||||||||||||
PBEPBE | 1107 | 928 | 928 | 936 | 933 | 942 | 925 | 914 | 923 | 945 | 934 | 923 | 926 | |||||
PBEPBEultrafine | 933 | |||||||||||||||||
PBE1PBE | 943 | |||||||||||||||||
HSEh1PBE | 933 | 940 | 937 | 934 | ||||||||||||||
TPSSh | 937 | 934 | 948 | 931 | ||||||||||||||
wB97X-D | 934 | 941 | 938 | 931 | 927 | 941 | 934 | 932 | ||||||||||
B97D3 | 919 | |||||||||||||||||
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 | 1014 | 847 | 847 | 850 | 886 | 904 | 681 | 873 | 888 | 906 | 883 | 1059 | 893 | 889 | |||
MP2=FULL | 887 | 905 | 891 | 874 | 889 | 897 | ||||||||||||
MP3 | 910 | 730 | ||||||||||||||||
MP3=FULL | 911 | 917 | ||||||||||||||||
B2PLYP | 906 | 900 | ||||||||||||||||
Configuration interaction | CID | 915 | ||||||||||||||||
CISD | 914 | |||||||||||||||||
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 | 880 | 691 | |||||||||||||||
Coupled Cluster | CCD | 899 | ||||||||||||||||
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 | 934 | 923 | 926 | 905 | 921 | 921 | 908 | ||
density functional | B3LYP | 939 | 931 | 929 | 913 | 931 | 931 | 907 | ||
PBEPBE | 922 | |||||||||
Moller Plesset perturbation | MP2 | 854 | 890 | 849 | 881 | 842 | 842 | 891 |