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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 | -596.5065068 | -596.6894109 | 0.1829041 | 0.0000000 | 596.6894109 | ||||||
cm-1 | 100.4 | 447.8 | -347.3 | ||||||||
eV | -16231.768 | 0.012 | -16231.755 | -16236.745 | 0.056 | -16236.689 | 4.977 | -0.043 | 4.934 | 0.000 | 16236.745 |