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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 | -745.6524509 | -745.9460123 | 0.2935614 | 0.0000000 | 745.9460123 | ||||||
cm-1 | 260.8 | 211.1 | 49.7 | ||||||||
eV | -20290.235 | 0.032 | -20290.203 | -20298.223 | 0.026 | -20298.197 | 7.988 | 0.006 | 7.994 | 0.000 | 20298.223 |