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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 | -188.0038702 | -188.5069490 | 0.5030787 | 0.0000000 | 188.5069490 | ||||||
cm-1 | 1832.6 | 2457.9 | -625.4 | ||||||||
eV | -5115.845 | 0.227 | -5115.618 | -5129.535 | 0.305 | -5129.230 | 13.689 | -0.078 | 13.612 | 0.000 | 5129.535 |