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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 | -184.1903008 | -184.6625174 | 0.4722166 | 0.0000000 | 184.6625174 | ||||||
cm-1 | 1915.9 | 2369.4 | -453.5 | ||||||||
eV | -5012.073 | 0.238 | -5011.835 | -5024.923 | 0.294 | -5024.629 | 12.850 | -0.056 | 12.793 | 0.000 | 5024.923 |