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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 | -14.6954237 | -15.0175204 | 0.3220967 | 0.0000000 | 15.0175204 | ||||||
cm-1 | 1049.3 | 975.8 | 73.4 | ||||||||
eV | -399.883 | 0.130 | -399.753 | -408.648 | 0.121 | -408.527 | 8.765 | 0.009 | 8.774 | 0.000 | 408.648 |