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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 | -342.0016701 | -342.3696094 | 0.3679393 | 0.0000000 | 342.3696094 | ||||||
cm-1 | 2856.9 | 2832.6 | 24.3 | ||||||||
eV | -9306.339 | 0.354 | -9305.985 | -9316.351 | 0.351 | -9316.000 | 10.012 | 0.003 | 10.015 | 0.000 | 9316.351 |