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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 | -856.6709189 | -857.0028388 | 0.3319199 | 0.0000000 | 857.0028388 | ||||||
cm-1 | 301.9 | 260.1 | 41.8 | ||||||||
eV | -23311.201 | 0.037 | -23311.164 | -23320.233 | 0.032 | -23320.201 | 9.032 | 0.005 | 9.037 | 0.000 | 23320.233 |