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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 | -399.0339665 | -399.2578972 | 0.2239308 | 0.0000000 | 399.2578972 | ||||||
cm-1 | 98.9 | 13.5 | 85.4 | ||||||||
eV | -10858.266 | 0.012 | -10858.254 | -10864.360 | 0.002 | -10864.358 | 6.093 | 0.011 | 6.104 | 0.000 | 10864.360 |