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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 | -167.5497002 | -167.9055595 | 0.3558593 | 0.0000000 | 167.9055595 | ||||||
cm-1 | 10202.2 | 10216.5 | -14.4 | ||||||||
eV | -4559.259 | 1.265 | -4557.994 | -4568.943 | 1.267 | -4567.676 | 9.683 | -0.002 | 9.682 | 0.000 | 4568.943 |