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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 | -2648.8847480 | -2649.2618502 | 0.3771022 | 0.0000000 | 2649.2618502 | ||||||
cm-1 | 443.4 | 357.0 | 86.4 | ||||||||
eV | -72079.820 | 0.055 | -72079.765 | -72090.081 | 0.044 | -72090.037 | 10.261 | 0.011 | 10.272 | 0.000 | 72090.081 |