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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 | -630.5281930 | -630.8483982 | 0.3202052 | 0.0000000 | 630.8483982 | ||||||
cm-1 | 242.0 | 304.9 | -62.8 | ||||||||
eV | -17157.545 | 0.030 | -17157.515 | -17166.258 | 0.038 | -17166.220 | 8.713 | -0.008 | 8.705 | 0.000 | 17166.258 |