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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 | -170.4006740 | -170.7711376 | 0.3704636 | 0.0000000 | 170.7711376 | ||||||
cm-1 | 10385.7 | 10746.1 | -360.5 | ||||||||
eV | -4636.838 | 1.288 | -4635.550 | -4646.919 | 1.332 | -4645.587 | 10.081 | -0.045 | 10.036 | 0.000 | 4646.919 |