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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 | -957.1520126 | -957.4510274 | 0.2990149 | 0.0000000 | 957.4510274 | ||||||
cm-1 | 3704.3 | 3354.5 | 349.9 | ||||||||
eV | -26045.431 | 0.459 | -26044.972 | -26053.567 | 0.416 | -26053.152 | 8.137 | 0.043 | 8.180 | 0.000 | 26053.567 |