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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 | -75.3778360 | -75.8156890 | 0.4378530 | 0.0000000 | 75.8156890 | ||||||
cm-1 | 741.2 | 970.2 | -229.0 | ||||||||
eV | -2051.135 | 0.092 | -2051.043 | -2063.050 | 0.120 | -2062.930 | 11.915 | -0.028 | 11.886 | 0.000 | 2063.050 |