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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 | -130.0097530 | -130.3764151 | 0.3666621 | 0.0000000 | 130.3764151 | ||||||
cm-1 | 2916.8 | 2979.0 | -62.2 | ||||||||
eV | -3537.745 | 0.362 | -3537.384 | -3547.723 | 0.369 | -3547.353 | 9.977 | -0.008 | 9.970 | 0.000 | 3547.723 |