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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 | -130.0599140 | -130.4350660 | 0.3751520 | 0.0000000 | 130.4350660 | ||||||
cm-1 | 2978.6 | 3029.7 | -51.1 | ||||||||
eV | -3539.110 | 0.369 | -3538.741 | -3549.319 | 0.376 | -3548.943 | 10.208 | -0.006 | 10.202 | 0.000 | 3549.319 |