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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 | -174.7554094 | -175.2345253 | 0.4791159 | 0.0000000 | 175.2345253 | ||||||
cm-1 | 1446.0 | 1589.5 | -143.5 | ||||||||
eV | -4755.337 | 0.179 | -4755.157 | -4768.374 | 0.197 | -4768.177 | 13.037 | -0.018 | 13.020 | 0.000 | 4768.374 |