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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 | -137.5307532 | -137.8434289 | 0.3126758 | 0.0000000 | 137.8434289 | ||||||
cm-1 | 5772.7 | 5334.7 | 437.9 | ||||||||
eV | -3742.402 | 0.716 | -3741.686 | -3750.910 | 0.661 | -3750.249 | 8.508 | 0.054 | 8.563 | 0.000 | 3750.910 |