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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-Propanamine | NH2CH2CH2CH3 | → | C3H7NH3+ | n-propylamine, protonated |
Bonding changes |
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Bond type H-N changed by +1 |
composite | G2 | 870 |
---|---|---|
G3 | 871 | |
G3B3 | 874 | |
G4 | 875 | |
CBS-Q | 870 |
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 | 1104 | 966 | 966 | 939 | 931 | 940 | 929 | 932 | 936 | 940 | 932 | 935 | 935 | 928 | 931 | 931 | |
density functional | LSDA | 954 | 910 | 914 | 892 | 899 | 900 | 911 | 892 | 903 | 895 | 887 | 889 | |||||
BLYP | 1097 | 970 | 970 | 945 | 928 | 933 | 909 | 919 | 920 | 932 | 911 | 921 | 914 | 903 | 907 | |||
B1B95 | 1095 | 967 | 967 | 942 | 927 | 927 | 916 | 923 | 924 | 931 | 918 | 923 | 920 | 912 | 916 | |||
B3LYP | 1098 | 968 | 968 | 942 | 928 | 934 | 914 | 921 | 923 | 932 | 915 | 924 | 918 | 909 | 912 | |||
B3LYPultrafine | 968 | 928 | 934 | 914 | 921 | 915 | 924 | 918 | 909 | 912 | ||||||||
B3PW91 | 1100 | 970 | 970 | 946 | 931 | 937 | 921 | 926 | 927 | 936 | 922 | 928 | 925 | 917 | 920 | |||
mPW1PW91 | 1099 | 969 | 969 | 945 | 931 | 937 | 921 | 926 | 927 | 935 | 922 | 928 | 925 | 916 | 920 | |||
M06-2X | 1093 | 959 | 959 | 933 | 918 | 924 | 908 | 913 | 914 | 922 | 909 | 917 | 909 | 906 | 905 | |||
PBEPBE | 1099 | 968 | 968 | 943 | 926 | 931 | 911 | 919 | 920 | 930 | 912 | 920 | 915 | 905 | 909 | |||
PBEPBEultrafine | 968 | 926 | 931 | 911 | 919 | 912 | 920 | 915 | 905 | 909 | ||||||||
PBE1PBE | 1101 | 967 | 967 | 942 | 928 | 928 | 917 | 923 | 925 | 932 | 919 | 925 | 921 | 913 | 916 | |||
HSEh1PBE | 1100 | 967 | 967 | 942 | 927 | 933 | 917 | 922 | 924 | 932 | 918 | 924 | 921 | 912 | 916 | |||
TPSSh | 1095 | 972 | 972 | 950 | 935 | 940 | 924 | 930 | 932 | 939 | 926 | 931 | 928 | 920 | 923 | |||
wB97X-D | 1103 | 975 | 975 | 948 | 934 | 939 | 923 | 929 | 930 | 938 | 925 | 901 | 928 | 919 | 923 | |||
B97D3 | 1101 | 983 | 983 | 960 | 943 | 948 | 929 | 936 | 937 | 947 | 926 | 931 | 937 | 934 | 924 | 928 | ||
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 | 1140 | 975 | 975 | 942 | 926 | 937 | 917 | 921 | 924 | 928 | 918 | 927 | 915 | 905 | 906 | ||
MP2=FULL | 1140 | 975 | 975 | 943 | 926 | 938 | 918 | 921 | 925 | 930 | 919 | 927 | 917 | 905 | 909 | |||
MP3 | 931 | 926 | 927 | 933 | 601 | |||||||||||||
MP3=FULL | 979 | 979 | 948 | 932 | 943 | 926 | 928 | 932 | 937 | 927 | 934 | 926 | 914 | |||||
MP4 | 980 | 929 | 929 | 923 | 931 | 919 | 908 | |||||||||||
MP4=FULL | 980 | 929 | 929 | 931 | 908 | |||||||||||||
B2PLYP | 1112 | 970 | 970 | 941 | 926 | 934 | 914 | 921 | 923 | 930 | 916 | 924 | 917 | 907 | 910 | |||
B2PLYP=FULL | 1112 | 970 | 970 | 941 | 926 | 934 | 915 | 921 | 923 | 931 | 916 | 924 | 917 | 907 | ||||
B2PLYP=FULLultrafine | 1112 | 970 | 970 | 941 | 934 | 915 | 921 | 923 | 931 | 916 | 907 | |||||||
Configuration interaction | CID | 978 | 978 | 948 | 933 | 931 | ||||||||||||
CISD | 979 | 979 | 949 | 933 | 931 | |||||||||||||
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 | 982 | 932 | 943 | 925 | 932 | 935 | 927 | 913 | |||||||||
QCISD(T) | 930 | 924 | 932 | 594 | ||||||||||||||
QCISD(T)=FULL | 930 | 923 | 933 | 910 | ||||||||||||||
Coupled Cluster | CCD | 981 | 932 | 943 | 926 | 933 | 935 | 928 | 915 | |||||||||
CCSD | 932 | 935 | 604 | 612 | 914 | |||||||||||||
CCSD=FULL | 932 | 937 | 928 | 914 | ||||||||||||||
CCSD(T) | 930 | 942 | 926 | 924 | 613 | 910 | ||||||||||||
CCSD(T)=FULL | 931 | 925 | ||||||||||||||||
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 | 939 | 931 | 935 | 929 | 934 | 934 | 932 | ||
density functional | B3LYP | 940 | 927 | 932 | 920 | 938 | 938 | 915 | ||
PBEPBE | 912 | |||||||||
wB97X-D | 949 | 937 | 942 | 931 | 945 | 945 | ||||
Moller Plesset perturbation | MP2 | 937 | 921 | 930 | 917 | 933 | 934 | 912 |