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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 | -597.0812872 | -597.2908709 | 0.2095837 | 0.0000000 | 597.2908709 | ||||||
cm-1 | 107.3 | 448.8 | -341.5 | ||||||||
eV | -16247.408 | 0.013 | -16247.395 | -16253.111 | 0.056 | -16253.056 | 5.703 | -0.042 | 5.661 | 0.000 | 16253.111 |