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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 | -399.0323672 | -399.2635180 | 0.2311508 | 0.0000000 | 399.2635180 | ||||||
cm-1 | 102.3 | 13.1 | 89.2 | ||||||||
eV | -10858.223 | 0.013 | -10858.210 | -10864.513 | 0.002 | -10864.511 | 6.290 | 0.011 | 6.301 | 0.000 | 10864.513 |