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 | |
---|---|---|---|---|
diazomethane | CH2NN | → | NCNH3+ | Cyanamide, protonated |
Bonding changes |
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Bond type C=N lost 1 Bond type H-C lost 2 Bond type N=N lost 1 Bond type C#N gained 1 Bond type C-N gained 1 Bond type H-N gained 3 |
composite | G3B3 | 825 |
---|---|---|
G4 | 779 |
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 | 1082 | 934 | 934 | 886 | 850 | 869 | 860 | 856 | 867 | 862 | 864 | 861 | 856 | 856 | 854 | ||
density functional | BLYP | 961 | 860 | 860 | 812 | 783 | 797 | 781 | 785 | 792 | 796 | 784 | ||||||
B1B95 | 981 | 868 | 868 | 821 | 788 | 779 | 792 | 791 | 799 | 801 | 794 | 792 | 789 | 800 | ||||
B3LYP | 877 | 829 | 797 | 813 | 799 | 801 | 809 | 810 | 802 | 804 | 800 | 796 | 797 | |||||
B3LYPultrafine | 797 | 799 | 800 | 797 | ||||||||||||||
B3PW91 | 987 | 878 | 878 | 832 | 798 | 814 | 804 | 801 | 810 | 812 | 805 | 803 | ||||||
mPW1PW91 | 993 | 882 | 882 | 836 | 801 | 817 | 807 | 805 | 814 | 815 | 808 | 807 | ||||||
M06-2X | 893 | 807 | ||||||||||||||||
PBEPBE | 962 | 858 | 858 | 810 | 778 | 793 | 780 | 781 | 789 | 792 | 783 | 782 | ||||||
PBEPBEultrafine | 778 | |||||||||||||||||
PBE1PBE | 797 | |||||||||||||||||
HSEh1PBE | 793 | 712 | 717 | 717 | ||||||||||||||
TPSSh | 790 | 794 | 794 | |||||||||||||||
wB97X-D | 895 | 814 | 819 | 825 | 822 | 830 | 819 | 817 | ||||||||||
B97D3 | 796 | |||||||||||||||||
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 | 1133 | 932 | 932 | 887 | 749 | 855 | 755 | 748 | 847 | 836 | 759 | 843 | 828 | 828 | 822 | ||
MP2=FULL | 1133 | 932 | 932 | 887 | 749 | 855 | 839 | 831 | 847 | 840 | 843 | 828 | ||||||
MP3 | 2044 | 787 | ||||||||||||||||
MP3=FULL | 842 | 850 | ||||||||||||||||
MP4 | 920 | 829 | 843 | |||||||||||||||
B2PLYP | 809 | 810 | 805 | |||||||||||||||
Configuration interaction | CID | 938 | 846 | |||||||||||||||
CISD | 932 | 843 | ||||||||||||||||
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 | 929 | 880 | 840 | 862 | 848 | 839 | 855 | 845 | 850 | 840 | |||||||
QCISD(T) | 831 | |||||||||||||||||
Coupled Cluster | CCD | 944 | 896 | 849 | 870 | 856 | 847 | 862 | 852 | 857 | 846 | |||||||
CCSD | 842 | |||||||||||||||||
CCSD(T) | 831 | 843 | 830 | 828 | 824 | |||||||||||||
CCSD(T)=FULL | 831 | 842 | 746 | |||||||||||||||
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 | 887 | 858 | 892 | 856 | 884 | 884 | 855 | ||
density functional | B3LYP | 824 | 803 | 828 | 801 | 823 | 823 | 798 | ||
PBEPBE | 779 | |||||||||
Moller Plesset perturbation | MP2 | 886 | 838 | 887 | 831 | 882 | 882 | 826 |