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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 | -94.0147542 | -94.3743031 | 0.3595489 | 0.0000000 | 94.3743031 | ||||||
cm-1 | 7916.6 | 8429.3 | -512.7 | ||||||||
eV | -2558.272 | 0.982 | -2557.290 | -2568.055 | 1.045 | -2567.010 | 9.784 | -0.064 | 9.720 | 0.000 | 2568.055 |