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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 | -161.6234742 | -161.9442788 | 0.3208046 | 0.0000000 | 161.9442788 | ||||||
cm-1 | 1588.4 | 1828.1 | -239.8 | ||||||||
eV | -4397.998 | 0.197 | -4397.801 | -4406.728 | 0.227 | -4406.501 | 8.730 | -0.030 | 8.700 | 0.000 | 4406.728 |