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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 | -2022.8947600 | -2023.2640834 | 0.3693234 | 0.0000000 | 2023.2640834 | ||||||
cm-1 | 382.2 | 317.4 | 64.8 | ||||||||
eV | -55045.766 | 0.047 | -55045.718 | -55055.816 | 0.039 | -55055.776 | 10.050 | 0.008 | 10.058 | 0.000 | 55055.816 |