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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 | -129.2295499 | -129.5939303 | 0.3643804 | 0.0000000 | 129.5939303 | ||||||
cm-1 | 2619.2 | 2563.0 | 56.1 | ||||||||
eV | -3516.515 | 0.325 | -3516.190 | -3526.430 | 0.318 | -3526.112 | 9.915 | 0.007 | 9.922 | 0.000 | 3526.430 |