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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 | -15.4721202 | -15.8879187 | 0.4157986 | 0.0000000 | 15.8879187 | ||||||
cm-1 | 1767.1 | 2846.8 | -1079.7 | ||||||||
eV | -421.018 | 0.219 | -420.799 | -432.332 | 0.353 | -431.979 | 11.314 | -0.134 | 11.181 | 0.000 | 432.332 |