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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 | -202.8311744 | -203.1867702 | 0.3555958 | 0.0000000 | 203.1867702 | ||||||
cm-1 | 1995.0 | 1532.8 | 462.1 | ||||||||
eV | -5519.317 | 0.247 | -5519.070 | -5528.993 | 0.190 | -5528.803 | 9.676 | 0.057 | 9.734 | 0.000 | 5528.993 |