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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 | -760.1259174 | -760.3600668 | 0.2341494 | 0.0000000 | 760.3600668 | ||||||
cm-1 | 750.5 | 757.9 | -7.4 | ||||||||
eV | -20684.078 | 0.093 | -20683.985 | -20690.450 | 0.094 | -20690.356 | 6.372 | -0.001 | 6.371 | 0.000 | 20690.450 |