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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 > Electron Affinity > Calculated Electron affinity OR Calculated > Energy > Ion > Calculated Electron affinity |
composite | G2 | 1.236 |
---|---|---|
G3 | 1.216 | |
G4 | 1.248 | |
CBS-Q | 1.142 |
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 | -4.824 | -0.805 | -0.805 | -0.764 | -1.004 | -1.004 | 0.026 | -0.266 | -0.266 | -0.975 | 0.116 | -0.288 | -0.168 | -0.099 | 0.025 | 0.021 | -0.168 | 0.027 | ||
ROHF | -0.795 | -0.795 | -0.997 | -0.997 | 0.031 | -0.260 | -0.288 | -0.168 | |||||||||||||
density functional | LSDA | -3.299 | 0.645 | 0.645 | 0.675 | 0.503 | 0.503 | 1.556 | 1.221 | 1.221 | 0.583 | 1.174 | 1.352 | 1.597 | 1.352 | ||||||
BLYP | -3.858 | 0.059 | 0.059 | 0.066 | -0.102 | -0.102 | 1.017 | 0.602 | 0.602 | -0.017 | 0.565 | ||||||||||
B1B95 | -3.739 | 0.012 | 0.012 | 0.058 | -0.077 | -0.117 | 0.859 | 0.536 | 0.536 | -0.073 | 0.520 | ||||||||||
B3LYP | -3.666 | 0.218 | 0.218 | 0.236 | 0.052 | 0.052 | 1.101 | 0.745 | 0.745 | 0.125 | 1.142 | 0.716 | 0.881 | 1.094 | 1.090 | 0.881 | |||||
B3LYPultrafine | 0.052 | 1.094 | |||||||||||||||||||
B3PW91 | -3.695 | 0.179 | 0.179 | 0.211 | 0.025 | 0.025 | 0.966 | 0.688 | 0.688 | 0.080 | 0.665 | 0.794 | |||||||||
mPW1PW91 | -3.733 | 0.177 | 0.152 | 0.180 | 0.018 | 0.018 | 0.962 | 0.681 | 0.658 | 0.044 | 0.762 | 0.992 | 0.762 | ||||||||
M06-2X | 0.074 | 0.002 | |||||||||||||||||||
PBEPBE | -3.803 | 0.142 | -0.006 | -0.006 | 1.030 | 0.671 | 0.671 | 0.057 | 0.643 | 0.804 | 0.804 | ||||||||||
PBEPBEultrafine | -0.006 | ||||||||||||||||||||
PBE1PBE | -0.011 | ||||||||||||||||||||
HSEh1PBE | 0.141 | -0.015 | 0.770 | ||||||||||||||||||
TPSSh | 0.057 | 0.998 | 0.109 | 0.824 | |||||||||||||||||
wB97X-D | 0.175 | 0.059 | 1.037 | 0.739 | 1.094 | 1.037 | 0.849 | 1.034 | |||||||||||||
B97D3 | 0.380 | 0.239 | 1.333 | 0.983 | 1.324 | 1.317 | 1.113 | 1.337 | |||||||||||||
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 | -4.742 | -0.503 | -0.503 | -0.396 | -0.425 | -0.425 | 0.692 | 0.339 | 0.339 | -0.216 | 0.629 | 0.285 | 0.563 | 0.669 | 0.797 | 0.814 | 0.832 | 0.563 | ||
MP2=FULL | -4.738 | -0.498 | -0.427 | -0.427 | 0.690 | 0.344 | 0.344 | 0.669 | 0.794 | ||||||||||||
MP3 | -0.231 | ||||||||||||||||||||
MP3=FULL | -0.237 | 0.851 | |||||||||||||||||||
MP4 | -0.171 | 0.798 | |||||||||||||||||||
B2PLYP | -0.131 | ||||||||||||||||||||
Configuration interaction | CID | -0.352 | 0.368 | ||||||||||||||||||
CISD | -0.359 | ||||||||||||||||||||
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 | -0.271 | -0.143 | -0.143 | 0.947 | 0.612 | 0.612 | 0.579 | 0.801 | 0.801 | |||||||||||
QCISD(T) | -0.114 | ||||||||||||||||||||
Coupled Cluster | CCD | -0.136 | 0.611 | ||||||||||||||||||
CCSD | -0.132 | ||||||||||||||||||||
CCSD(T) | -0.109 | 0.604 | 0.837 | 1.098 | 1.072 | 0.837 | |||||||||||||||
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 | 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 | 0.033 | -0.218 | 0.095 | -0.107 | -0.030 | 0.309 | -0.020 | ||
density functional | B3LYP | 0.960 | 0.750 | 1.034 | 0.860 | 0.948 | 1.315 | 1.035 | ||
PBEPBE | 0.956 | |||||||||
Moller Plesset perturbation | MP2 | 0.451 | 0.417 | 0.568 | 0.547 | 0.365 | 0.803 | 0.662 |