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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 | -897.1204233 | -897.4869230 | 0.3664997 | 0.0000000 | 897.4869230 | ||||||
cm-1 | 3514.2 | 2876.9 | 637.4 | ||||||||
eV | -24411.888 | 0.436 | -24411.452 | -24421.861 | 0.357 | -24421.504 | 9.973 | 0.079 | 10.052 | 0.000 | 24421.861 |