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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 | -108.7245744 | -109.2700949 | 0.5455205 | 0.0000000 | 109.2700949 | ||||||
cm-1 | 1097.4 | 794.9 | 302.4 | ||||||||
eV | -2958.546 | 0.136 | -2958.410 | -2973.390 | 0.099 | -2973.292 | 14.844 | 0.037 | 14.882 | 0.000 | 2973.390 |