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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 | -170.4573231 | -170.8450038 | 0.3876806 | 0.0000000 | 170.8450038 | ||||||
cm-1 | 10373.1 | 10733.8 | -360.7 | ||||||||
eV | -4638.380 | 1.286 | -4637.094 | -4648.929 | 1.331 | -4647.598 | 10.549 | -0.045 | 10.505 | 0.000 | 4648.929 |