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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 | -129.9127878 | -130.2727968 | 0.3600090 | 0.0000000 | 130.2727968 | ||||||
cm-1 | 3546.7 | 3069.3 | 477.4 | ||||||||
eV | -3535.107 | 0.440 | -3534.667 | -3544.903 | 0.381 | -3544.523 | 9.796 | 0.059 | 9.856 | 0.000 | 3544.903 |