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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 | -5147.0046316 | -5147.3894581 | 0.3848265 | 0.0000000 | 5147.3894581 | ||||||
cm-1 | 167.8 | 151.1 | 16.7 | ||||||||
eV | -140057.119 | 0.021 | -140057.098 | -140067.590 | 0.019 | -140067.572 | 10.472 | 0.002 | 10.474 | 0.000 | 140067.590 |