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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 | -2675.6749085 | -2676.0145644 | 0.3396559 | 0.0000000 | 2676.0145644 | ||||||
cm-1 | 202.8 | 217.9 | -15.1 | ||||||||
eV | -72808.817 | 0.025 | -72808.792 | -72818.060 | 0.027 | -72818.033 | 9.243 | -0.002 | 9.241 | 0.000 | 72818.060 |