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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 | -14.7387120 | -14.9161440 | 0.1774320 | 0.0000000 | 14.9161440 | ||||||
cm-1 | 123.3 | 161.8 | -38.5 | ||||||||
eV | -401.061 | 0.015 | -401.045 | -405.889 | 0.020 | -405.869 | 4.828 | -0.005 | 4.823 | 0.000 | 405.889 |