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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 | -958.4129328 | -958.7212573 | 0.3083245 | 0.0000000 | 958.7212573 | ||||||
cm-1 | 3746.1 | 3338.8 | 407.3 | ||||||||
eV | -26079.742 | 0.464 | -26079.278 | -26088.132 | 0.414 | -26087.718 | 8.390 | 0.051 | 8.440 | 0.000 | 26088.132 |