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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 | -343.1367571 | -343.4956905 | 0.3589334 | 0.0000000 | 343.4956905 | ||||||
cm-1 | 601.9 | 685.2 | -83.2 | ||||||||
eV | -9337.226 | 0.075 | -9337.151 | -9346.993 | 0.085 | -9346.908 | 9.767 | -0.010 | 9.757 | 0.000 | 9346.993 |