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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 | -77.6225559 | -77.9424872 | 0.3199313 | 0.0000000 | 77.9424872 | ||||||
cm-1 | 7250.8 | 7737.3 | -486.5 | ||||||||
eV | -2112.217 | 0.899 | -2111.318 | -2120.923 | 0.959 | -2119.964 | 8.706 | -0.060 | 8.645 | 0.000 | 2120.923 |