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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 | -150.4572138 | -150.8642793 | 0.4070655 | 0.0000000 | 150.8642793 | ||||||
cm-1 | 2760.3 | 3050.6 | -290.3 | ||||||||
eV | -4094.149 | 0.342 | -4093.807 | -4105.226 | 0.378 | -4104.848 | 11.077 | -0.036 | 11.041 | 0.000 | 4105.226 |