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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 | -0.5840823 | -1.1268278 | 0.5427455 | 0.0000000 | 1.1268278 | ||||||
cm-1 | 970.9 | 2097.5 | -1126.6 | ||||||||
eV | -15.894 | 0.120 | -15.773 | -30.663 | 0.260 | -30.402 | 14.769 | -0.140 | 14.629 | 0.000 | 30.663 |