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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 | -242.0307202 | -242.3971283 | 0.3664081 | 0.0000000 | 242.3971283 | ||||||
cm-1 | 2858.1 | 3993.5 | -1135.3 | ||||||||
eV | -6585.991 | 0.354 | -6585.636 | -6595.961 | 0.495 | -6595.466 | 9.970 | -0.141 | 9.830 | 0.000 | 6595.961 |