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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 | -114.0683360 | -114.4692181 | 0.4008821 | 0.0000000 | 114.4692181 | ||||||
cm-1 | 5289.3 | 5913.8 | -624.6 | ||||||||
eV | -3103.957 | 0.656 | -3103.301 | -3114.866 | 0.733 | -3114.133 | 10.909 | -0.077 | 10.831 | 0.000 | 3114.866 |