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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 | -540.6896509 | -541.0131327 | 0.3234818 | 0.0000000 | 541.0131327 | ||||||
cm-1 | 1186.4 | 1005.7 | 180.7 | ||||||||
eV | -14712.914 | 0.147 | -14712.767 | -14721.716 | 0.125 | -14721.591 | 8.802 | 0.022 | 8.825 | 0.000 | 14721.716 |