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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 | -113.6331298 | -114.0439556 | 0.4108258 | 0.0000000 | 114.0439556 | ||||||
cm-1 | 0.4 | 358.8 | -358.4 | ||||||||
eV | -3092.115 | 0.000 | -3092.115 | -3103.294 | 0.044 | -3103.249 | 11.179 | -0.044 | 11.135 | 0.000 | 3103.294 |