Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G2 | 0.700 |
---|---|---|
G3 | 0.793 | |
G3B3 | 0.798 | |
G4 | 0.798 | |
CBS-Q | 0.711 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -10.006 | 0.639 | 0.555 | 0.658 | 0.566 | 0.566 | 0.694 | 0.643 | 0.643 | 0.526 | 0.590 | 0.574 | 0.590 | 0.644 | 0.679 | 0.669 | 0.661 | 0.668 | ||
density functional | LSDA | -8.564 | 4.402 | 1.089 | 1.215 | 1.126 | 1.126 | 1.260 | 1.206 | 1.206 | 1.068 | 1.123 | 1.142 | 1.235 | 1.219 | ||||||
BLYP | -8.962 | 0.700 | 0.622 | 0.712 | 0.638 | 0.638 | 0.815 | 0.729 | 0.729 | 0.588 | 0.632 | 0.667 | |||||||||
B1B95 | -9.186 | 0.585 | 0.699 | 0.610 | 0.613 | 0.756 | 0.683 | 0.683 | 0.565 | 0.614 | |||||||||||
B3LYP | -8.902 | 0.838 | 0.752 | 0.856 | 0.772 | 0.772 | 0.922 | 0.854 | 0.854 | 0.721 | 0.818 | 0.769 | 0.793 | 0.853 | 0.902 | 0.886 | 0.880 | ||||
B3LYPultrafine | 0.772 | 0.886 | |||||||||||||||||||
B3PW91 | -9.001 | 0.852 | 0.762 | 0.859 | 0.766 | 0.766 | 0.889 | 0.838 | 0.838 | 0.713 | 0.771 | 0.780 | |||||||||
mPW1PW91 | -9.071 | 0.891 | 0.761 | 0.848 | 0.786 | 0.786 | 0.913 | 0.857 | 0.826 | 0.703 | 0.762 | 0.770 | |||||||||
M06-2X | 0.516 | 0.589 | |||||||||||||||||||
PBEPBE | -9.043 | 0.847 | 0.761 | 0.834 | 0.752 | 0.752 | 0.904 | 0.831 | 0.831 | 0.697 | 0.756 | 0.773 | |||||||||
PBE1PBE | 0.758 | ||||||||||||||||||||
HSEh1PBE | 0.847 | 0.751 | 0.884 | 0.769 | |||||||||||||||||
TPSSh | 0.681 | 0.796 | 0.622 | 0.687 | |||||||||||||||||
wB97X-D | 0.586 | 0.597 | 0.747 | 0.686 | 0.625 | 0.747 | 0.631 | 0.715 | |||||||||||||
B97D3 | 0.589 | 0.428 | 0.625 | 0.535 | 0.573 | 0.473 | 0.482 | 0.599 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -10.067 | 0.617 | 0.534 | 0.637 | 0.542 | 0.542 | 0.690 | 0.620 | 0.620 | 0.540 | 0.583 | 0.565 | 0.609 | 0.675 | 0.718 | 0.707 | ||||
MP2=FULL | -10.056 | 0.619 | 0.539 | 0.639 | 0.550 | 0.550 | 0.696 | 0.632 | 0.632 | 0.556 | 0.568 | 0.617 | 0.682 | 0.616 | |||||||
MP3 | 0.549 | ||||||||||||||||||||
MP3=FULL | 0.559 | 0.702 | |||||||||||||||||||
MP4 | 0.620 | 0.546 | 0.624 | ||||||||||||||||||
B2PLYP | 0.624 | 0.660 | |||||||||||||||||||
Configuration interaction | CID | 0.631 | 0.543 | 0.652 | 0.552 | 0.627 | |||||||||||||||
CISD | 0.627 | 0.543 | 0.647 | 0.551 | 0.627 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.625 | 0.543 | 0.645 | 0.551 | 0.551 | 0.698 | 0.628 | 0.628 | 0.548 | 0.574 | 0.617 | |||||||||
QCISD(T) | 0.549 | 0.572 | 0.618 | 0.729 | 0.719 | ||||||||||||||||
Coupled Cluster | CCD | 0.630 | 0.543 | 0.651 | 0.552 | 0.552 | 0.697 | 0.628 | 0.628 | 0.547 | 0.575 | 0.616 | 0.721 | 0.709 | |||||||
CCSD | 0.552 | ||||||||||||||||||||
CCSD(T) | 0.572 | 0.619 | 0.728 | 0.719 | |||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.724 | 0.635 | 0.780 | 0.675 | 0.518 | 0.591 | 0.575 | ||
density functional | B3LYP | 0.812 | 0.728 | 0.873 | 0.775 | 0.617 | 0.797 | 0.779 | ||
PBEPBE | 0.761 | |||||||||
Moller Plesset perturbation | MP2 | 0.698 | 0.624 | 0.769 | 0.667 | 0.482 | 0.560 | 0.593 |