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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 | -25.9785940 | -26.4244349 | 0.4458408 | 0.0000000 | 26.4244349 | ||||||
cm-1 | 4333.0 | 5520.4 | -1187.5 | ||||||||
eV | -706.913 | 0.537 | -706.376 | -719.045 | 0.684 | -718.361 | 12.132 | -0.147 | 11.985 | 0.000 | 719.045 |