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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 | -2861.4224410 | -2861.6861924 | 0.2637514 | 0.0000000 | 2861.6861924 | ||||||
cm-1 | 255.6 | 198.5 | 57.0 | ||||||||
eV | -77863.264 | 0.032 | -77863.233 | -77870.441 | 0.025 | -77870.417 | 7.177 | 0.007 | 7.184 | 0.000 | 77870.441 |