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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 | -75.5080404 | -75.9387017 | 0.4306613 | 0.0000000 | 75.9387017 | ||||||
cm-1 | 3620.3 | 4204.7 | -584.4 | ||||||||
eV | -2054.678 | 0.449 | -2054.229 | -2066.397 | 0.521 | -2065.876 | 11.719 | -0.072 | 11.646 | 0.000 | 2066.397 |