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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 | -243.8128776 | -244.1956888 | 0.3828112 | 0.0000000 | 244.1956888 | ||||||
cm-1 | 2836.3 | 3844.4 | -1008.1 | ||||||||
eV | -6634.486 | 0.352 | -6634.134 | -6644.903 | 0.477 | -6644.426 | 10.417 | -0.125 | 10.292 | 0.000 | 6644.903 |