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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 | -137.9321242 | -138.2605782 | 0.3284540 | 0.0000000 | 138.2605782 | ||||||
cm-1 | 5681.7 | 5177.3 | 504.4 | ||||||||
eV | -3753.324 | 0.704 | -3752.620 | -3762.262 | 0.642 | -3761.620 | 8.938 | 0.063 | 9.000 | 0.000 | 3762.262 |