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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -538.0191294 | -538.3364516 | 0.3173223 | 0.0000000 | 538.3364516 | ||||||
cm-1 | 1204.3 | 1037.3 | 167.0 | ||||||||
eV | -14640.245 | 0.149 | -14640.096 | -14648.880 | 0.129 | -14648.751 | 8.635 | 0.021 | 8.655 | 0.000 | 14648.880 |