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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 | -488.9916748 | -489.3889445 | 0.3972698 | -488.9767190 | 0.4122256 | ||||||
cm-1 | 1098.1 | 960.9 | 137.2 | ||||||||
eV | -13306.140 | 0.136 | -13306.004 | -13316.950 | 0.119 | -13316.831 | 10.810 | 0.017 | 10.827 | -13305.733 | 11.217 |