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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 | -5147.0982712 | -5147.4792153 | 0.3809441 | 0.0000000 | 5147.4792153 | ||||||
cm-1 | 172.4 | 153.8 | 18.6 | ||||||||
eV | -140059.667 | 0.021 | -140059.645 | -140070.033 | 0.019 | -140070.014 | 10.366 | 0.002 | 10.368 | 0.000 | 140070.033 |