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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 | -7.7409979 | -8.0224281 | 0.2814302 | 0.0000000 | 8.0224281 | ||||||
cm-1 | 208.5 | 679.8 | -471.3 | ||||||||
eV | -210.643 | 0.026 | -210.617 | -218.301 | 0.084 | -218.217 | 7.658 | -0.058 | 7.600 | 0.000 | 218.301 |