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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 | -129.9305947 | -130.3025200 | 0.3719253 | 0.0000000 | 130.3025200 | ||||||
cm-1 | 3666.8 | 2881.3 | 785.6 | ||||||||
eV | -3535.591 | 0.455 | -3535.137 | -3545.712 | 0.357 | -3545.355 | 10.121 | 0.097 | 10.218 | 0.000 | 3545.712 |