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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 | -5147.0091242 | -5147.3969321 | 0.3878079 | 0.0000000 | 5147.3969321 | ||||||
cm-1 | 173.7 | 156.1 | 17.6 | ||||||||
eV | -140057.241 | 0.022 | -140057.219 | -140067.794 | 0.019 | -140067.774 | 10.553 | 0.002 | 10.555 | 0.000 | 140067.794 |