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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 | -93.8519118 | -94.1853245 | 0.3334127 | 0.0000000 | 94.1853245 | ||||||
cm-1 | 7888.1 | 8356.0 | -467.9 | ||||||||
eV | -2553.840 | 0.978 | -2552.862 | -2562.913 | 1.036 | -2561.877 | 9.073 | -0.058 | 9.015 | 0.000 | 2562.913 |