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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 | -5144.6088723 | -5144.9920566 | 0.3831843 | 0.0000000 | 5144.9920566 | ||||||
cm-1 | 175.1 | 152.4 | 22.7 | ||||||||
eV | -139991.927 | 0.022 | -139991.905 | -140002.354 | 0.019 | -140002.335 | 10.427 | 0.003 | 10.430 | 0.000 | 140002.354 |