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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 | -261.2251315 | -261.5638451 | 0.3387135 | 0.0000000 | 261.5638451 | ||||||
cm-1 | 87.6 | 291.3 | -203.6 | ||||||||
eV | -7108.297 | 0.011 | -7108.286 | -7117.514 | 0.036 | -7117.478 | 9.217 | -0.025 | 9.192 | 0.000 | 7117.514 |