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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 | -138.5644580 | -138.8877827 | 0.3233247 | 0.0000000 | 138.8877827 | ||||||
cm-1 | 5654.8 | 5180.2 | 474.6 | ||||||||
eV | -3770.531 | 0.701 | -3769.830 | -3779.329 | 0.642 | -3778.687 | 8.798 | 0.059 | 8.857 | 0.000 | 3779.329 |