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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 | -472.2642006 | -472.6250042 | 0.3608036 | 0.0000000 | 472.6250042 | ||||||
cm-1 | 612.8 | 541.9 | 70.9 | ||||||||
eV | -12850.962 | 0.076 | -12850.886 | -12860.780 | 0.067 | -12860.713 | 9.818 | 0.009 | 9.827 | 0.000 | 12860.780 |