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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 | -2402.0642075 | -2402.4203214 | 0.3561138 | 0.0000000 | 2402.4203214 | ||||||
cm-1 | 1123.4 | 1174.9 | -51.5 | ||||||||
eV | -65363.491 | 0.139 | -65363.352 | -65373.182 | 0.146 | -65373.036 | 9.690 | -0.006 | 9.684 | 0.000 | 65373.182 |