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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 | -687.3431098 | -687.7194141 | 0.3763043 | 0.0000000 | 687.7194141 | ||||||
cm-1 | 338.9 | 345.7 | -6.8 | ||||||||
eV | -18703.557 | 0.042 | -18703.515 | -18713.797 | 0.043 | -18713.754 | 10.240 | -0.001 | 10.239 | 0.000 | 18713.797 |