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 | -153.3843327 | -153.7652862 | 0.3809535 | 0.0000000 | 153.7652862 | ||||||
cm-1 | 11533.0 | 12154.8 | -621.9 | ||||||||
eV | -4173.800 | 1.430 | -4172.370 | -4184.166 | 1.507 | -4182.659 | 10.366 | -0.077 | 10.289 | 0.000 | 4184.166 |