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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 | -299.7268523 | -300.0244921 | 0.2976398 | 0.0000000 | 300.0244921 | ||||||
cm-1 | 390.0 | 333.5 | 56.6 | ||||||||
eV | -8155.982 | 0.048 | -8155.934 | -8164.082 | 0.041 | -8164.040 | 8.099 | 0.007 | 8.106 | 0.000 | 8164.082 |