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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 | -75.3115748 | -75.7079015 | 0.3963267 | 0.0000000 | 75.7079015 | ||||||
cm-1 | 671.3 | 910.1 | -238.8 | ||||||||
eV | -2049.332 | 0.083 | -2049.249 | -2060.117 | 0.113 | -2060.004 | 10.785 | -0.030 | 10.755 | 0.000 | 2060.117 |