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 | |
---|---|---|---|---|
germylene | GeH2 | → | GeH3+ | germyl cation |
Bonding changes |
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Bond type H-Ge changed by +1 |
composite | G2 | 765 |
---|---|---|
G3 | 751 | |
G3B3 | 752 | |
G4 | 753 | |
CBS-Q | 762 |
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 | 1083 | 802 | 799 | 793 | 798 | 816 | 815 | 801 | 812 | 819 | 812 | 810 | 806 | 811 | 812 | 808 | 811 | 812 | 811 |
ROHF | 802 | 799 | 793 | 798 | 816 | 796 | 801 | 812 | 806 | 811 | 812 | 808 | 811 | 812 | ||||||
density functional | LSDA | 5294 | 744 | 761 | 745 | 760 | 758 | 744 | 750 | 760 | 749 | 747 | 751 | 745 | 751 | |||||
BLYP | 5273 | 794 | 765 | 780 | 767 | 783 | 779 | 762 | 770 | 781 | 771 | 770 | 766 | 771 | 763 | 771 | ||||
B1B95 | 1083 | 766 | 774 | 762 | 762 | 777 | 765 | 773 | 779 | 787 | 785 | 770 | 775 | 770 | 775 | |||||
B3LYP | 1063 | 796 | 772 | 784 | 773 | 790 | 787 | 771 | 779 | 789 | 780 | 778 | 775 | 780 | 781 | 773 | 780 | 781 | ||
B3LYPultrafine | 797 | 773 | 790 | 787 | 771 | 789 | 780 | 778 | 775 | 780 | 773 | 780 | ||||||||
B3PW91 | 1062 | 802 | 780 | 792 | 782 | 798 | 796 | 782 | 789 | 798 | 790 | 788 | 785 | 790 | 785 | 790 | ||||
mPW1PW91 | 1062 | 802 | 781 | 792 | 783 | 799 | 797 | 782 | 791 | 800 | 791 | 790 | 787 | 791 | 787 | 791 | ||||
M06-2X | 1043 | 797 | 776 | 784 | 779 | 796 | 794 | 780 | 790 | 797 | 787 | 785 | 789 | 786 | 789 | |||||
PBEPBE | 5346 | 795 | 768 | 784 | 771 | 787 | 784 | 768 | 776 | 786 | 776 | 775 | 772 | 777 | 771 | 777 | ||||
PBEPBEultrafine | 795 | 771 | 787 | 784 | 768 | 787 | 776 | 775 | 773 | 777 | 771 | 777 | ||||||||
PBE1PBE | 1062 | 778 | 789 | 780 | 780 | 794 | 779 | 788 | 797 | 788 | 787 | 784 | 788 | 784 | 788 | |||||
HSEh1PBE | 1061 | 798 | 776 | 787 | 777 | 793 | 791 | 776 | 785 | 794 | 785 | 783 | 781 | 785 | 780 | 785 | ||||
TPSSh | 1071 | 812 | 789 | 798 | 788 | 804 | 803 | 788 | 796 | 806 | 797 | 796 | 793 | 797 | 798 | 793 | 797 | 799 | ||
wB97X-D | 1065 | 807 | 784 | 796 | 787 | 803 | 801 | 786 | 794 | 802 | 795 | 792 | 6124 | 794 | 795 | 790 | 794 | 795 | ||
B97D3 | 1069 | 806 | 783 | 793 | 784 | 799 | 797 | 781 | 789 | 800 | 790 | 789 | 786 | 790 | 792 | 784 | 790 | 792 | ||
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 | 1094 | 812 | 784 | 801 | 782 | 809 | 807 | 785 | 804 | 808 | 798 | 804 | 802 | 806 | 805 | 800 | 806 | 809 | |
MP2=FULL | 1095 | 812 | 784 | 802 | 781 | 810 | 809 | 781 | 803 | 809 | 795 | 804 | 803 | 782 | 824 | 803 | 817 | 802 | ||
ROMP2 | 1094 | 784 | 801 | 782 | 809 | 807 | 785 | 804 | 808 | 802 | 806 | 800 | ||||||||
MP3 | 777 | 841 | ||||||||||||||||||
MP3=FULL | 777 | 805 | ||||||||||||||||||
MP4 | 812 | 774 | 797 | 798 | 797 | 800 | 794 | 801 | ||||||||||||
MP4=FULL | 813 | 774 | 798 | 799 | 807 | 797 | 812 | |||||||||||||
B2PLYP | 1072 | 801 | 777 | 789 | 776 | 796 | 794 | 776 | 788 | 796 | 786 | 787 | 784 | 788 | 782 | 759 | ||||
B2PLYP=FULL | 1073 | 801 | 777 | 790 | 776 | 797 | 795 | 775 | 787 | 796 | 785 | 787 | 785 | 790 | 783 | 792 | ||||
Configuration interaction | CID | 812 | 780 | 801 | 777 | 780 | 797 | 800 | 808 | |||||||||||
CISD | 811 | 779 | 800 | 776 | 780 | 796 | 800 | 808 | ||||||||||||
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 | 810 | 776 | 799 | 773 | 800 | 799 | 776 | 797 | 802 | 793 | 798 | 796 | 802 | 794 | 803 | ||||
QCISD(T) | 772 | 775 | 790 | 796 | 795 | 799 | 792 | 799 | ||||||||||||
QCISD(T)=FULL | 772 | 801 | 789 | 797 | 805 | 815 | 795 | 809 | 825 | |||||||||||
Coupled Cluster | CCD | 811 | 777 | 800 | 774 | 801 | 800 | 777 | 798 | 803 | 794 | 799 | 797 | 803 | 795 | 804 | ||||
CCSD | 773 | 802 | 793 | 798 | 796 | 802 | 804 | 794 | 803 | 808 | ||||||||||
CCSD=FULL | 774 | 806 | 794 | 799 | 798 | 809 | 820 | 797 | 814 | 830 | ||||||||||
CCSD(T) | 772 | 799 | 798 | 775 | 795 | 800 | 790 | 796 | 795 | 799 | 800 | 792 | 799 | |||||||
CCSD(T)=FULL | 772 | 789 | 797 | 797 | 805 | 795 | 810 | |||||||||||||
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 | 774 | 774 | 778 | 770 | 811 | ||||
density functional | BLYP | 771 | ||||||||
B1B95 | 786 | |||||||||
B3LYP | 769 | 766 | 773 | 762 | 779 | |||||
B3LYPultrafine | 779 | |||||||||
B3PW91 | 790 | |||||||||
mPW1PW91 | 791 | |||||||||
M06-2X | 789 | |||||||||
PBEPBE | 777 | |||||||||
PBEPBEultrafine | 777 | |||||||||
PBE1PBE | 788 | |||||||||
HSEh1PBE | 785 | |||||||||
TPSSh | 798 | |||||||||
wB97X-D | 778 | 776 | 779 | 771 | 793 | |||||
B97D3 | 791 | |||||||||
Moller Plesset perturbation | MP2 | 782 | 781 | 789 | 778 | 800 | ||||
MP2=FULL | 802 | |||||||||
B2PLYP | 786 | |||||||||
B2PLYP=FULL | 787 | |||||||||
Configuration interaction | CID | 805 | ||||||||
CISD | 804 | |||||||||
Quadratic configuration interaction | QCISD | 797 | ||||||||
QCISD(T) | 794 | |||||||||
QCISD(T)=FULL | 795 | |||||||||
Coupled Cluster | CCD | 798 | ||||||||
CCSD | 797 | |||||||||
CCSD=FULL | 800 | |||||||||
CCSD(T) | 794 | |||||||||
CCSD(T)=FULL | 796 |