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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 | -948.1583232 | -948.4507234 | 0.2924002 | 0.0000000 | 948.4507234 | ||||||
cm-1 | 3393.4 | 3278.1 | 115.3 | ||||||||
eV | -25800.700 | 0.421 | -25800.279 | -25808.657 | 0.406 | -25808.250 | 7.957 | 0.014 | 7.971 | 0.000 | 25808.657 |