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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 | -93.6186027 | -93.9221216 | 0.3035189 | 0.0000000 | 93.9221216 | ||||||
cm-1 | 5336.4 | 5555.4 | -219.0 | ||||||||
eV | -2547.492 | 0.662 | -2546.830 | -2555.751 | 0.689 | -2555.062 | 8.259 | -0.027 | 8.232 | 0.000 | 2555.751 |