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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 | -115.5356663 | -115.8503670 | 0.3147008 | 0.0000000 | 115.8503670 | ||||||
cm-1 | 9019.1 | 8614.7 | 404.4 | ||||||||
eV | -3143.885 | 1.118 | -3142.767 | -3152.449 | 1.068 | -3151.381 | 8.563 | 0.050 | 8.614 | 0.000 | 3152.449 |