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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 | -113.9320839 | -114.3370144 | 0.4049305 | 0.0000000 | 114.3370144 | ||||||
cm-1 | 5194.6 | 5637.1 | -442.5 | ||||||||
eV | -3100.250 | 0.644 | -3099.606 | -3111.268 | 0.699 | -3110.569 | 11.019 | -0.055 | 10.964 | 0.000 | 3111.268 |