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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 | -2023.0599357 | -2023.4358635 | 0.3759277 | 0.0000000 | 2023.4358635 | ||||||
cm-1 | 388.7 | 316.9 | 71.7 | ||||||||
eV | -55050.260 | 0.048 | -55050.212 | -55060.490 | 0.039 | -55060.451 | 10.230 | 0.009 | 10.238 | 0.000 | 55060.490 |