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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 | -2860.9172826 | -2861.1885107 | 0.2712281 | 0.0000000 | 2861.1885107 | ||||||
cm-1 | 250.6 | 198.4 | 52.2 | ||||||||
eV | -77849.518 | 0.031 | -77849.487 | -77856.899 | 0.025 | -77856.874 | 7.380 | 0.006 | 7.387 | 0.000 | 77856.899 |