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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 | -113.3363294 | -113.7208365 | 0.3845071 | 0.0000000 | 113.7208365 | ||||||
cm-1 | 5326.3 | 5888.6 | -562.3 | ||||||||
eV | -3084.038 | 0.660 | -3083.378 | -3094.501 | 0.730 | -3093.771 | 10.463 | -0.070 | 10.393 | 0.000 | 3094.501 |