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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 | -342.0078380 | -342.3685160 | 0.3606780 | 0.0000000 | 342.3685160 | ||||||
cm-1 | 2948.0 | 2935.0 | 12.9 | ||||||||
eV | -9306.507 | 0.366 | -9306.141 | -9316.321 | 0.364 | -9315.957 | 9.815 | 0.002 | 9.816 | 0.000 | 9316.321 |