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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 | -138.4865702 | -138.8041640 | 0.3175938 | 0.0000000 | 138.8041640 | ||||||
cm-1 | 6096.4 | 5586.0 | 510.5 | ||||||||
eV | -3768.411 | 0.756 | -3767.655 | -3777.053 | 0.693 | -3776.361 | 8.642 | 0.063 | 8.705 | 0.000 | 3777.053 |