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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 | -299.0628164 | -299.3468632 | 0.2840467 | 0.0000000 | 299.3468632 | ||||||
cm-1 | 390.2 | 331.9 | 58.3 | ||||||||
eV | -8137.913 | 0.048 | -8137.865 | -8145.642 | 0.041 | -8145.601 | 7.729 | 0.007 | 7.737 | 0.000 | 8145.642 |