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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 | -437.0943331 | -437.4408741 | 0.3465410 | 0.0000000 | 437.4408741 | ||||||
cm-1 | 5266.9 | 5508.1 | -241.2 | ||||||||
eV | -11893.942 | 0.653 | -11893.289 | -11903.372 | 0.683 | -11902.689 | 9.430 | -0.030 | 9.400 | 0.000 | 11903.372 |