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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 | -687.3523825 | -687.7285339 | 0.3761514 | 0.0000000 | 687.7285339 | ||||||
cm-1 | 342.1 | 352.1 | -10.0 | ||||||||
eV | -18703.810 | 0.042 | -18703.767 | -18714.045 | 0.044 | -18714.001 | 10.236 | -0.001 | 10.234 | 0.000 | 18714.045 |