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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 | -342.7590651 | -343.1132691 | 0.3542040 | 0.0000000 | 343.1132691 | ||||||
cm-1 | 4991.3 | 5060.4 | -69.1 | ||||||||
eV | -9326.948 | 0.619 | -9326.330 | -9336.587 | 0.627 | -9335.959 | 9.638 | -0.009 | 9.630 | 0.000 | 9336.587 |