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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 | -112.0343272 | -112.2818337 | 0.2475065 | 0.0000000 | 112.2818337 | ||||||
cm-1 | 3059.1 | 2622.5 | 436.5 | ||||||||
eV | -3048.609 | 0.379 | -3048.230 | -3055.344 | 0.325 | -3055.019 | 6.735 | 0.054 | 6.789 | 0.000 | 3055.344 |