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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 | -243.3776303 | -243.7651363 | 0.3875060 | 0.0000000 | 243.7651363 | ||||||
cm-1 | 2931.0 | 3928.3 | -997.3 | ||||||||
eV | -6622.642 | 0.363 | -6622.279 | -6633.187 | 0.487 | -6632.700 | 10.545 | -0.124 | 10.421 | 0.000 | 6633.187 |