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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 | -5147.2370174 | -5147.6264658 | 0.3894484 | 0.0000000 | 5147.6264658 | ||||||
cm-1 | 181.1 | 158.7 | 22.4 | ||||||||
eV | -140063.442 | 0.022 | -140063.420 | -140074.040 | 0.020 | -140074.020 | 10.597 | 0.003 | 10.600 | 0.000 | 140074.040 |