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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 | -477.4536330 | -477.7731600 | 0.3195270 | 0.0000000 | 477.7731600 | ||||||
cm-1 | 16411.4 | 16755.8 | -344.4 | ||||||||
eV | -12992.174 | 2.035 | -12990.139 | -13000.869 | 2.077 | -12998.791 | 8.695 | -0.043 | 8.652 | 0.000 | 13000.869 |