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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 | -26.1886157 | -26.6244894 | 0.4358737 | 0.0000000 | 26.6244894 | ||||||
cm-1 | 4530.4 | 5587.6 | -1057.2 | ||||||||
eV | -712.628 | 0.562 | -712.067 | -724.489 | 0.693 | -723.796 | 11.861 | -0.131 | 11.730 | 0.000 | 724.489 |