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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 | -5150.5007125 | -5150.8818115 | 0.3810990 | 0.0000000 | 5150.8818115 | ||||||
cm-1 | 166.2 | 146.9 | 19.3 | ||||||||
eV | -140152.252 | 0.021 | -140152.231 | -140162.622 | 0.018 | -140162.604 | 10.370 | 0.002 | 10.373 | 0.000 | 140162.622 |