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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 | -111.4241771 | -111.7111645 | 0.2869875 | 0.0000000 | 111.7111645 | ||||||
cm-1 | 11027.8 | 11336.3 | -308.5 | ||||||||
eV | -3032.006 | 1.367 | -3030.639 | -3039.815 | 1.406 | -3038.410 | 7.809 | -0.038 | 7.771 | 0.000 | 3039.815 |