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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 |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 3Σ |
2 | 1 | yes | C*V | 1Σ |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -473.3987439 | -473.4389803 | 0.0402364 | ||||||
cm-1 | 552.1 | 431.2 | 120.9 | ||||||
eV | -12881.835 | 0.068 | -12881.766 | -12882.930 | 0.053 | -12882.876 | 1.095 | 0.015 | 1.110 |
Neutral | Anion | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total |
Hartrees | -473.3987439 | -473.4389803 | 0.0402364 | ||||||
cm-1 | 552.1 | 431.2 | 120.9 | ||||||
eV | -12881.835 | 0.068 | -12881.766 | -12882.930 | 0.053 | -12882.876 | 1.095 | 0.015 | 1.110 |