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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 | -431.5518139 | -431.7794816 | 0.2276677 | 0.0000000 | 431.7794816 | ||||||
cm-1 | 5037.5 | 5245.9 | -208.5 | ||||||||
eV | -11743.122 | 0.625 | -11742.497 | -11749.317 | 0.650 | -11748.667 | 6.195 | -0.026 | 6.169 | 0.000 | 11749.317 |