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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 | -113.6335474 | -114.0286912 | 0.3951438 | 0.0000000 | 114.0286912 | ||||||
cm-1 | 5326.0 | 5645.9 | -319.8 | ||||||||
eV | -3092.126 | 0.660 | -3091.466 | -3102.878 | 0.700 | -3102.178 | 10.752 | -0.040 | 10.713 | 0.000 | 3102.878 |