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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 | -77.0606280 | -77.3659571 | 0.3053292 | 0.0000000 | 77.3659571 | ||||||
cm-1 | 7673.3 | 7675.9 | -2.6 | ||||||||
eV | -2096.926 | 0.951 | -2095.975 | -2105.235 | 0.952 | -2104.283 | 8.308 | -0.000 | 8.308 | 0.000 | 2105.235 |