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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 | -2547.3649279 | -2547.7736404 | 0.4087125 | 0.0000000 | 2547.7736404 | ||||||
cm-1 | 1540.0 | 980.0 | 560.1 | ||||||||
eV | -69317.325 | 0.191 | -69317.134 | -69328.447 | 0.121 | -69328.325 | 11.122 | 0.069 | 11.191 | 0.000 | 69328.447 |