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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 | -138.1632204 | -138.4740324 | 0.3108120 | 0.0000000 | 138.4740324 | ||||||
cm-1 | 5741.2 | 5259.0 | 482.2 | ||||||||
eV | -3759.612 | 0.712 | -3758.901 | -3768.070 | 0.652 | -3767.418 | 8.458 | 0.060 | 8.517 | 0.000 | 3768.070 |