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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 | -138.7236801 | -139.0518387 | 0.3281586 | 0.0000000 | 139.0518387 | ||||||
cm-1 | 5973.0 | 5462.2 | 510.7 | ||||||||
eV | -3774.863 | 0.741 | -3774.123 | -3783.793 | 0.677 | -3783.116 | 8.930 | 0.063 | 8.993 | 0.000 | 3783.793 |