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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 | -2861.0859447 | -2861.3387300 | 0.2527854 | 0.0000000 | 2861.3387300 | ||||||
cm-1 | 274.8 | 206.7 | 68.2 | ||||||||
eV | -77854.108 | 0.034 | -77854.074 | -77860.987 | 0.026 | -77860.961 | 6.879 | 0.008 | 6.887 | 0.000 | 77860.987 |