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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 | -322.1229899 | -322.6859254 | 0.5629356 | 0.0000000 | 322.6859254 | ||||||
cm-1 | 2225.1 | 2764.7 | -539.6 | ||||||||
eV | -8765.412 | 0.276 | -8765.136 | -8780.731 | 0.343 | -8780.388 | 15.318 | -0.067 | 15.251 | 0.000 | 8780.731 |