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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 | -299.5875907 | -299.8834525 | 0.2958618 | 0.0000000 | 299.8834525 | ||||||
cm-1 | 383.7 | 327.8 | 55.9 | ||||||||
eV | -8152.193 | 0.048 | -8152.145 | -8160.244 | 0.041 | -8160.203 | 8.051 | 0.007 | 8.058 | 0.000 | 8160.244 |