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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 | -958.7928048 | -959.1014137 | 0.3086089 | 0.0000000 | 959.1014137 | ||||||
cm-1 | 3717.0 | 3312.9 | 404.1 | ||||||||
eV | -26090.079 | 0.461 | -26089.618 | -26098.477 | 0.411 | -26098.066 | 8.398 | 0.050 | 8.448 | 0.000 | 26098.477 |