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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 | |
---|---|---|---|---|
1-Butanamine | C(NH2)H2CH2CH2CH3 | → | NC4H12+ | tetramethyl ammonium cation |
Bonding changes |
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Bond type H-C changed by +3 Bond type C-N changed by +3 Bond type H-N lost 2 Bond type C-C lost 3 |
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 | 1135 | 968 | 968 | 912 | 926 | 921 | 909 | 921 | 917 | 924 | 914 | 914 | 915 | 904 | 911 | 911 | |
density functional | BLYP | 1138 | 971 | 971 | 931 | 928 | 921 | 893 | 903 | 898 | 923 | 902 | 892 | |||||
B1B95 | 1121 | 965 | 965 | 918 | 919 | 871 | 893 | 905 | 899 | 897 | 896 | |||||||
B3LYP | 1135 | 967 | 967 | 924 | 926 | 919 | 896 | 906 | 901 | 921 | 894 | 903 | 896 | 884 | 890 | |||
B3LYPultrafine | 926 | 891 | ||||||||||||||||
B3PW91 | 1124 | 960 | 960 | 919 | 921 | 913 | 895 | 904 | 899 | 914 | 900 | 895 | ||||||
mPW1PW91 | 1124 | 961 | 961 | 918 | 921 | 913 | 895 | 905 | 900 | 914 | 900 | 895 | ||||||
M06-2X | 968 | 925 | ||||||||||||||||
PBEPBE | 1129 | 962 | 962 | 921 | 918 | 910 | 886 | 897 | 892 | 911 | 894 | 886 | 874 | 880 | ||||
PBEPBEultrafine | 919 | |||||||||||||||||
PBE1PBE | 918 | |||||||||||||||||
HSEh1PBE | 960 | 918 | 893 | |||||||||||||||
TPSSh | 942 | 916 | 937 | 917 | ||||||||||||||
wB97X-D | 973 | 931 | 905 | 910 | 905 | 905 | 907 | 902 | ||||||||||
B97D3 | 989 | 949 | 919 | 924 | 915 | 916 | 919 | 913 | ||||||||||
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 | 1191 | 978 | 978 | 927 | 929 | 932 | 915 | 914 | 928 | 917 | 916 | 897 | |||||
MP2=FULL | 1191 | 978 | 978 | 927 | 930 | 934 | 915 | 915 | 914 | 936 | 917 | |||||||
MP3 | 2873 | 525 | ||||||||||||||||
MP3=FULL | 929 | 918 | ||||||||||||||||
MP4 | 988 | 935 | ||||||||||||||||
Configuration interaction | CID | 980 | 980 | 929 | 932 | 922 | ||||||||||||
CISD | 982 | 982 | 930 | 933 | 922 | |||||||||||||
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 | 988 | 988 | 936 | 932 | 920 | ||||||||||||
Coupled Cluster | CCD | 985 | 985 | 933 | 931 | 936 | 920 | 919 | 921 | 931 | 922 | |||||||
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 | 914 | 930 | 904 | 921 | 902 | 902 | 912 | ||
density functional | B3LYP | 927 | 928 | 909 | 911 | 918 | 918 | 892 | ||
PBEPBE | 882 | |||||||||
Moller Plesset perturbation | MP2 | 931 | 928 | 921 | 920 | 924 | 924 | 905 |