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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 | -5147.1551840 | -5147.5325545 | 0.3773705 | 0.0000000 | 5147.5325545 | ||||||
cm-1 | 175.1 | 155.9 | 19.2 | ||||||||
eV | -140061.215 | 0.022 | -140061.194 | -140071.484 | 0.019 | -140071.465 | 10.269 | 0.002 | 10.271 | 0.000 | 140071.484 |