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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 | -131.2706704 | -131.6003838 | 0.3297134 | 0.0000000 | 131.6003838 | ||||||
cm-1 | 9921.5 | 8523.8 | 1397.7 | ||||||||
eV | -3572.057 | 1.230 | -3570.826 | -3581.029 | 1.057 | -3579.972 | 8.972 | 0.173 | 9.145 | 0.000 | 3581.029 |