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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 | -129.9025134 | -130.2740654 | 0.3715520 | 0.0000000 | 130.2740654 | ||||||
cm-1 | 3577.3 | 2955.1 | 622.2 | ||||||||
eV | -3534.827 | 0.444 | -3534.384 | -3544.938 | 0.366 | -3544.571 | 10.110 | 0.077 | 10.188 | 0.000 | 3544.938 |