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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 | -138.4777181 | -138.8017582 | 0.3240401 | 0.0000000 | 138.8017582 | ||||||
cm-1 | 5724.5 | 5261.3 | 463.2 | ||||||||
eV | -3768.170 | 0.710 | -3767.461 | -3776.988 | 0.652 | -3776.336 | 8.818 | 0.057 | 8.875 | 0.000 | 3776.988 |