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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 | -342.1121108 | -342.4813715 | 0.3692607 | 0.0000000 | 342.4813715 | ||||||
cm-1 | 2695.1 | 2682.9 | 12.2 | ||||||||
eV | -9309.344 | 0.334 | -9309.010 | -9319.392 | 0.333 | -9319.059 | 10.048 | 0.002 | 10.050 | 0.000 | 9319.392 |