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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 | -75.4919999 | -75.9009833 | 0.4089834 | 0.0000000 | 75.9009833 | ||||||
cm-1 | 3010.9 | 3100.6 | -89.7 | ||||||||
eV | -2054.242 | 0.373 | -2053.868 | -2065.371 | 0.384 | -2064.986 | 11.129 | -0.011 | 11.118 | 0.000 | 2065.371 |