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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 | -410.6929618 | -410.8066561 | 0.1136943 | 0.0000000 | 410.8066561 | ||||||
cm-1 | 471.9 | 575.1 | -103.2 | ||||||||
eV | -11175.524 | 0.059 | -11175.465 | -11178.618 | 0.071 | -11178.546 | 3.094 | -0.013 | 3.081 | 0.000 | 11178.618 |