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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 | -958.5350035 | -958.8571886 | 0.3221851 | 0.0000000 | 958.8571886 | ||||||
cm-1 | 3675.7 | 3275.7 | 400.0 | ||||||||
eV | -26083.064 | 0.456 | -26082.608 | -26091.831 | 0.406 | -26091.425 | 8.767 | 0.050 | 8.817 | 0.000 | 26091.831 |