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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, beta-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 | 881 |
---|---|---|
G4 | 844 |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1093 | 876 | 876 | 889 | 879 | 891 | 882 | 868 | 879 | 892 | 875 | 882 | 881 | 882 | 880 | |
density functional | LSDA | 1136 | 941 | 941 | 948 | 945 | 954 | 938 | 921 | 931 | 958 | 948 | 934 | 940 | |||
BLYP | 1064 | 885 | 885 | 891 | 887 | 897 | 876 | 864 | 873 | 898 | 889 | 872 | 877 | ||||
B1B95 | 1083 | 901 | 901 | 909 | 913 | 887 | 902 | 890 | 899 | 920 | 909 | 911 | 912 | 909 | |||
B3LYP | 1078 | 893 | 893 | 902 | 897 | 907 | 890 | 876 | 886 | 908 | 879 | 899 | 886 | 891 | 883 | ||
B3LYPultrafine | 897 | 883 | |||||||||||||||
B3PW91 | 1088 | 912 | 912 | 921 | 916 | 926 | 914 | 900 | 910 | 929 | 920 | 912 | 916 | ||||
mPW1PW91 | 1094 | 921 | 916 | 925 | 925 | 935 | 923 | 909 | 915 | 933 | 928 | 917 | 920 | ||||
M06-2X | 896 | 892 | |||||||||||||||
PBEPBE | 1086 | 911 | 911 | 916 | 913 | 923 | 906 | 895 | 905 | 926 | 916 | 905 | 908 | ||||
PBEPBEultrafine | 913 | ||||||||||||||||
PBE1PBE | 921 | ||||||||||||||||
HSEh1PBE | 914 | 918 | 916 | 914 | |||||||||||||
TPSSh | 914 | 911 | 925 | 909 | |||||||||||||
wB97X-D | 915 | 919 | 910 | 906 | 913 | 911 | |||||||||||
B97D3 | 905 | 909 | 904 | 902 | 898 | 895 | 901 | 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 | ||
Moller Plesset perturbation | MP2 | 1003 | 834 | 834 | 833 | 869 | 886 | 662 | 856 | 871 | 888 | 866 | 1042 | 875 | 871 | ||
MP2=FULL | 869 | 887 | 873 | 858 | 873 | 879 | |||||||||||
MP3 | 893 | 712 | |||||||||||||||
MP3=FULL | 894 | 899 | |||||||||||||||
B2PLYP | 884 | 879 | |||||||||||||||
Configuration interaction | CID | 893 | |||||||||||||||
CISD | 892 | ||||||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | 867 | 673 | ||||||||||||||
Coupled Cluster | CCD | 884 | |||||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 904 | 893 | 897 | 876 | 891 | 891 | 880 | ||
density functional | B3LYP | 915 | 907 | 906 | 890 | 909 | 909 | 885 | ||
PBEPBE | 904 | |||||||||
Moller Plesset perturbation | MP2 | 838 | 873 | 833 | 863 | 828 | 827 | 873 |