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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 | -94.1871760 | -94.5471304 | 0.3599544 | 0.0000000 | 94.5471304 | ||||||
cm-1 | 7574.4 | 8380.4 | -806.0 | ||||||||
eV | -2562.963 | 0.939 | -2562.024 | -2572.758 | 1.039 | -2571.719 | 9.795 | -0.100 | 9.695 | 0.000 | 2572.758 |