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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 | -897.0284132 | -897.4054561 | 0.3770430 | 0.0000000 | 897.4054561 | ||||||
cm-1 | 3696.3 | 3083.5 | 612.8 | ||||||||
eV | -24409.384 | 0.458 | -24408.926 | -24419.644 | 0.382 | -24419.262 | 10.260 | 0.076 | 10.336 | 0.000 | 24419.644 |