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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 | -958.6405819 | -958.9487312 | 0.3081494 | 0.0000000 | 958.9487312 | ||||||
cm-1 | 3729.3 | 3309.9 | 419.4 | ||||||||
eV | -26085.937 | 0.462 | -26085.474 | -26094.322 | 0.410 | -26093.912 | 8.385 | 0.052 | 8.437 | 0.000 | 26094.322 |