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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 | -115.6590797 | -115.9589883 | 0.2999086 | 0.0000000 | 115.9589883 | ||||||
cm-1 | 9076.3 | 8615.8 | 460.6 | ||||||||
eV | -3147.244 | 1.125 | -3146.118 | -3155.405 | 1.068 | -3154.336 | 8.161 | 0.057 | 8.218 | 0.000 | 3155.405 |