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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 | -129.9955109 | -130.3648634 | 0.3693524 | 0.0000000 | 130.3648634 | ||||||
cm-1 | 2829.3 | 2862.3 | -33.0 | ||||||||
eV | -3537.358 | 0.351 | -3537.007 | -3547.408 | 0.355 | -3547.053 | 10.051 | -0.004 | 10.046 | 0.000 | 3547.408 |