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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 | -163.9631557 | -164.3685319 | 0.4053761 | 0.0000000 | 164.3685319 | ||||||
cm-1 | 4679.6 | 4485.1 | 194.4 | ||||||||
eV | -4461.664 | 0.580 | -4461.084 | -4472.695 | 0.556 | -4472.139 | 11.031 | 0.024 | 11.055 | 0.000 | 4472.695 |