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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 | -75.3672067 | -75.8008210 | 0.4336144 | 0.0000000 | 75.8008210 | ||||||
cm-1 | 656.6 | 900.1 | -243.4 | ||||||||
eV | -2050.846 | 0.081 | -2050.765 | -2062.645 | 0.112 | -2062.534 | 11.799 | -0.030 | 11.769 | 0.000 | 2062.645 |