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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 | -25.8442428 | -26.2055436 | 0.3613008 | 0.0000000 | 26.2055436 | ||||||
cm-1 | 3293.2 | 2880.7 | 412.5 | ||||||||
eV | -703.258 | 0.408 | -702.849 | -713.089 | 0.357 | -712.732 | 9.831 | 0.051 | 9.883 | 0.000 | 713.089 |