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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 | -111.5635490 | -111.8491921 | 0.2856431 | 0.0000000 | 111.8491921 | ||||||
cm-1 | 10976.6 | 11324.4 | -347.8 | ||||||||
eV | -3035.799 | 1.361 | -3034.438 | -3043.571 | 1.404 | -3042.167 | 7.773 | -0.043 | 7.730 | 0.000 | 3043.571 |