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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 | -15.4325873 | -15.8595228 | 0.4269355 | 0.0000000 | 15.8595228 | ||||||
cm-1 | 1951.6 | 2758.9 | -807.4 | ||||||||
eV | -419.942 | 0.242 | -419.700 | -431.560 | 0.342 | -431.217 | 11.618 | -0.100 | 11.517 | 0.000 | 431.560 |