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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 | -75.3776489 | -75.8297075 | 0.4520586 | 0.0000000 | 75.8297075 | ||||||
cm-1 | 660.7 | 859.4 | -198.7 | ||||||||
eV | -2051.130 | 0.082 | -2051.048 | -2063.431 | 0.107 | -2063.325 | 12.301 | -0.025 | 12.277 | 0.000 | 2063.431 |