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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 | -130.0486020 | -130.4190447 | 0.3704427 | 0.0000000 | 130.4190447 | ||||||
cm-1 | 2905.6 | 2939.9 | -34.3 | ||||||||
eV | -3538.802 | 0.360 | -3538.442 | -3548.883 | 0.365 | -3548.518 | 10.080 | -0.004 | 10.076 | 0.000 | 3548.883 |