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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 | -399.2901853 | -399.5152022 | 0.2250169 | 0.0000000 | 399.5152022 | ||||||
cm-1 | 99.2 | 14.6 | 84.6 | ||||||||
eV | -10865.239 | 0.012 | -10865.226 | -10871.362 | 0.002 | -10871.360 | 6.123 | 0.010 | 6.134 | 0.000 | 10871.362 |