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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 | -5148.0772738 | -5148.4715690 | 0.3942952 | 0.0000000 | 5148.4715690 | ||||||
cm-1 | 197.0 | 172.7 | 24.3 | ||||||||
eV | -140086.307 | 0.024 | -140086.282 | -140097.036 | 0.021 | -140097.015 | 10.729 | 0.003 | 10.732 | 0.000 | 140097.036 |