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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 | -169.9323271 | -170.3500735 | 0.4177464 | 0.0000000 | 170.3500735 | ||||||
cm-1 | 10650.3 | 10562.0 | 88.3 | ||||||||
eV | -4624.094 | 1.320 | -4622.773 | -4635.461 | 1.310 | -4634.152 | 11.367 | 0.011 | 11.378 | 0.000 | 4635.461 |