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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 | -113.5774692 | -113.8568661 | 0.2793969 | 0.0000000 | 113.8568661 | ||||||
cm-1 | 8502.4 | 8499.8 | 2.6 | ||||||||
eV | -3090.600 | 1.054 | -3089.546 | -3098.203 | 1.054 | -3097.149 | 7.603 | 0.000 | 7.603 | 0.000 | 3098.203 |