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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 | -243.8237132 | -244.2077149 | 0.3840017 | 0.0000000 | 244.2077149 | ||||||
cm-1 | 2857.5 | 3875.3 | -1017.8 | ||||||||
eV | -6634.781 | 0.354 | -6634.426 | -6645.230 | 0.480 | -6644.749 | 10.449 | -0.126 | 10.323 | 0.000 | 6645.230 |