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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 | -339.8710062 | -340.2163304 | 0.3453243 | 0.0000000 | 340.2163304 | ||||||
cm-1 | 2976.9 | 2896.4 | 80.4 | ||||||||
eV | -9248.360 | 0.369 | -9247.991 | -9257.757 | 0.359 | -9257.398 | 9.397 | 0.010 | 9.407 | 0.000 | 9257.757 |