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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 | -129.2236520 | -129.5945099 | 0.3708579 | 0.0000000 | 129.5945099 | ||||||
cm-1 | 2721.0 | 2731.8 | -10.8 | ||||||||
eV | -3516.354 | 0.337 | -3516.017 | -3526.446 | 0.339 | -3526.107 | 10.092 | -0.001 | 10.090 | 0.000 | 3526.446 |