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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 | -2861.4428912 | -2861.7071691 | 0.2642779 | 0.0000000 | 2861.7071691 | ||||||
cm-1 | 275.8 | 213.5 | 62.4 | ||||||||
eV | -77863.821 | 0.034 | -77863.787 | -77871.012 | 0.026 | -77870.986 | 7.191 | 0.008 | 7.199 | 0.000 | 77871.012 |