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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 | -2860.4328724 | -2860.7055072 | 0.2726348 | 0.0000000 | 2860.7055072 | ||||||
cm-1 | 257.5 | 203.7 | 53.8 | ||||||||
eV | -77836.337 | 0.032 | -77836.305 | -77843.756 | 0.025 | -77843.730 | 7.419 | 0.007 | 7.425 | 0.000 | 77843.756 |