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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 | -129.8799888 | -130.2457256 | 0.3657368 | 0.0000000 | 130.2457256 | ||||||
cm-1 | 3742.9 | 3270.0 | 472.9 | ||||||||
eV | -3534.214 | 0.464 | -3533.750 | -3544.166 | 0.405 | -3543.761 | 9.952 | 0.059 | 10.011 | 0.000 | 3544.166 |