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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 | -342.0901787 | -342.4503253 | 0.3601466 | 0.0000000 | 342.4503253 | ||||||
cm-1 | 2928.8 | 2821.4 | 107.4 | ||||||||
eV | -9308.747 | 0.363 | -9308.384 | -9318.547 | 0.350 | -9318.197 | 9.800 | 0.013 | 9.813 | 0.000 | 9318.547 |