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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 | |
---|---|---|---|---|
Germanium atom | Ge | → | GeH+ | Germaniun monohyrdide cation |
Bonding changes |
---|
Bond type H-Ge gained 1 |
composite | G2 | 851 |
---|---|---|
G3 | 830 | |
G3B3 | 830 | |
G4 | 830 | |
CBS-Q | 837 |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1096 | 778 | 776 | 761 | 775 | 787 | 785 | 781 | 787 | 791 | 787 | 784 | 788 | 790 | 784 | 788 | 790 | 789 | |
density functional | LSDA | 1652 | 804 | 804 | 806 | 815 | 812 | 808 | 815 | 820 | 808 | 812 | 806 | 812 | ||||||
BLYP | 1201 | 862 | 841 | 844 | 843 | 852 | 847 | 843 | 847 | 854 | 849 | 844 | 848 | 841 | 848 | |||||
B1B95 | 1151 | 834 | 829 | 835 | 835 | 841 | 838 | 842 | 847 | 843 | 838 | 843 | 837 | 843 | ||||||
B3LYP | 1174 | 851 | 836 | 833 | 836 | 846 | 843 | 838 | 842 | 849 | 844 | 839 | 844 | 845 | 837 | 844 | 845 | |||
B3LYPultrafine | 851 | 836 | 846 | 843 | 838 | 844 | 839 | 844 | 837 | 844 | ||||||||||
B3PW91 | 1157 | 838 | 825 | 822 | 826 | 835 | 833 | 830 | 834 | 839 | 834 | 830 | 835 | 829 | 835 | |||||
mPW1PW91 | 1149 | 832 | 820 | 816 | 821 | 831 | 828 | 825 | 829 | 834 | 830 | 826 | 830 | 825 | 830 | |||||
M06-2X | 1129 | 834 | 831 | 802 | 816 | 826 | 824 | 823 | 827 | 827 | 828 | 832 | 820 | 830 | 820 | 830 | ||||
PBEPBE | 9870 | 839 | 822 | 823 | 823 | 832 | 829 | 826 | 829 | 835 | 831 | 827 | 830 | 824 | 830 | |||||
PBEPBEultrafine | 839 | 823 | 832 | 828 | 825 | 831 | 826 | 831 | 824 | 830 | ||||||||||
PBE1PBE | 1146 | 816 | 812 | 817 | 817 | 824 | 820 | 824 | 830 | 826 | 822 | 826 | 821 | 826 | ||||||
HSEh1PBE | 1670 | 830 | 818 | 815 | 819 | 829 | 826 | 823 | 827 | 832 | 828 | 824 | 828 | 823 | 828 | |||||
TPSSh | 1609 | 844 | 830 | 830 | 832 | 842 | 840 | 837 | 841 | 846 | 843 | 839 | 842 | 843 | 838 | 842 | 843 | |||
wB97X-D | 1168 | 856 | 848 | 842 | 849 | 859 | 857 | 855 | 859 | 863 | 860 | 855 | 862 | 862 | 854 | 862 | 862 | |||
B97D3 | 861 | |||||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1148 | 827 | 793 | 809 | 794 | 820 | 817 | 800 | 824 | 823 | 820 | 820 | 828 | 831 | 822 | 831 | 837 | ||
MP2=FULL | 1149 | 827 | 794 | 812 | 793 | 821 | 818 | 795 | 821 | 825 | 822 | 822 | 835 | 843 | 825 | 843 | 856 | |||
MP3 | 798 | 993 | ||||||||||||||||||
MP3=FULL | 929 | 951 | ||||||||||||||||||
MP4 | 849 | 802 | 835 | 838 | ||||||||||||||||
B2PLYP | 823 | 823 | 838 | 835 | 827 | 837 | 840 | 836 | 833 | 838 | 832 | 839 | ||||||||
B2PLYP=FULL | 823 | 822 | 838 | 835 | 825 | 836 | 841 | 837 | 834 | 840 | 833 | 843 | ||||||||
B2PLYP=FULLultrafine | 823 | 838 | 835 | 825 | 836 | 841 | 837 | 833 | ||||||||||||
Configuration interaction | CID | 848 | 802 | 830 | 801 | 808 | ||||||||||||||
CISD | 849 | 803 | 832 | 802 | 809 | |||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 853 | 806 | 835 | 805 | 830 | 828 | 812 | 837 | 836 | 835 | 835 | 842 | 836 | 845 | |||||
QCISD(T) | 805 | 812 | 836 | 836 | 841 | 837 | 844 | |||||||||||||
QCISD(T)=FULL | 806 | 830 | 838 | 847 | 854 | 839 | 855 | 864 | ||||||||||||
Coupled Cluster | CCD | 851 | 805 | 833 | 804 | 830 | 827 | 811 | 837 | 835 | 834 | 834 | 842 | 836 | 844 | |||||
CCSD | 805 | 836 | 835 | 835 | 842 | 845 | 837 | 845 | 850 | |||||||||||
CCSD=FULL | 805 | 838 | 837 | 837 | 848 | 855 | 839 | 856 | 865 | |||||||||||
CCSD(T) | 805 | 831 | 812 | 836 | 836 | 841 | 844 | 837 | 844 | 849 | ||||||||||
CCSD(T)=FULL | 806 | 838 | 838 | 847 | 854 | 840 | 855 | 864 | ||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 740 | 746 | 746 | 748 | 789 | ||||
density functional | B3LYP | 808 | 813 | 814 | 813 | 846 | ||||
PBEPBE | 833 | |||||||||
wB97X-D | 812 | 817 | 814 | 816 | ||||||
Moller Plesset perturbation | MP2 | 791 | 797 | 799 | 800 | 825 |