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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 | -895.4694346 | -895.8340634 | 0.3646289 | 0.0000000 | 895.8340634 | ||||||
cm-1 | 3711.5 | 3163.6 | 547.9 | ||||||||
eV | -24366.963 | 0.460 | -24366.502 | -24376.885 | 0.392 | -24376.492 | 9.922 | 0.068 | 9.990 | 0.000 | 24376.885 |