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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 | -115.3188610 | -115.6151554 | 0.2962944 | 0.0000000 | 115.6151554 | ||||||
cm-1 | 9042.6 | 9094.3 | -51.6 | ||||||||
eV | -3137.986 | 1.121 | -3136.865 | -3146.048 | 1.128 | -3144.921 | 8.063 | -0.006 | 8.056 | 0.000 | 3146.048 |