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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 | -243.8192150 | -244.1992228 | 0.3800078 | 0.0000000 | 244.1992228 | ||||||
cm-1 | 2790.7 | 3829.3 | -1038.6 | ||||||||
eV | -6634.658 | 0.346 | -6634.312 | -6644.999 | 0.475 | -6644.524 | 10.341 | -0.129 | 10.212 | 0.000 | 6644.999 |