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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 | -342.1437456 | -342.5076898 | 0.3639442 | 0.0000000 | 342.5076898 | ||||||
cm-1 | 2853.5 | 2820.5 | 33.0 | ||||||||
eV | -9310.205 | 0.354 | -9309.851 | -9320.108 | 0.350 | -9319.759 | 9.903 | 0.004 | 9.908 | 0.000 | 9320.108 |