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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 | -342.1445091 | -342.5028020 | 0.3582929 | 0.0000000 | 342.5028020 | ||||||
cm-1 | 2846.2 | 2800.7 | 45.6 | ||||||||
eV | -9310.226 | 0.353 | -9309.873 | -9319.975 | 0.347 | -9319.628 | 9.750 | 0.006 | 9.755 | 0.000 | 9319.975 |