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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 | -75.9664840 | -76.3410685 | 0.3745846 | 0.0000000 | 76.3410685 | ||||||
cm-1 | 5106.4 | 5675.0 | -568.6 | ||||||||
eV | -2067.153 | 0.633 | -2066.520 | -2077.346 | 0.704 | -2076.643 | 10.193 | -0.070 | 10.122 | 0.000 | 2077.346 |