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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 | -243.4654330 | -243.8412743 | 0.3758413 | 0.0000000 | 243.8412743 | ||||||
cm-1 | 3038.0 | 4008.3 | -970.4 | ||||||||
eV | -6625.031 | 0.377 | -6624.655 | -6635.259 | 0.497 | -6634.762 | 10.227 | -0.120 | 10.107 | 0.000 | 6635.259 |