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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 | -113.2806899 | -113.5630572 | 0.2823674 | 0.0000000 | 113.5630572 | ||||||
cm-1 | 2817.6 | 2904.2 | -86.5 | ||||||||
eV | -3082.524 | 0.349 | -3082.175 | -3090.208 | 0.360 | -3089.848 | 7.684 | -0.011 | 7.673 | 0.000 | 3090.208 |