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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 | -0.5904790 | -1.1280380 | 0.5375590 | 0.0000000 | 1.1280380 | ||||||
cm-1 | 1043.1 | 2070.7 | -1027.5 | ||||||||
eV | -16.068 | 0.129 | -15.938 | -30.695 | 0.257 | -30.439 | 14.628 | -0.127 | 14.500 | 0.000 | 30.695 |