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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 | -342.1422258 | -342.5052288 | 0.3630031 | 0.0000000 | 342.5052288 | ||||||
cm-1 | 2836.9 | 2826.1 | 10.8 | ||||||||
eV | -9310.163 | 0.352 | -9309.812 | -9320.041 | 0.350 | -9319.691 | 9.878 | 0.001 | 9.879 | 0.000 | 9320.041 |