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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 | -15.2883861 | -15.7019903 | 0.4136042 | 0.0000000 | 15.7019903 | ||||||
cm-1 | 1573.8 | 2764.8 | -1191.1 | ||||||||
eV | -416.018 | 0.195 | -415.823 | -427.273 | 0.343 | -426.930 | 11.255 | -0.148 | 11.107 | 0.000 | 427.273 |