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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 | -15.4807218 | -15.8976254 | 0.4169036 | 0.0000000 | 15.8976254 | ||||||
cm-1 | 1647.5 | 2844.6 | -1197.1 | ||||||||
eV | -421.252 | 0.204 | -421.048 | -432.596 | 0.353 | -432.244 | 11.345 | -0.148 | 11.196 | 0.000 | 432.596 |