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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 | -600.0297710 | -600.2557789 | 0.2260079 | 0.0000000 | 600.2557789 | ||||||
cm-1 | 89.5 | 474.9 | -385.4 | ||||||||
eV | -16327.640 | 0.011 | -16327.629 | -16333.790 | 0.059 | -16333.732 | 6.150 | -0.048 | 6.102 | 0.000 | 16333.790 |