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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 | -326.9372071 | -327.3247614 | 0.3875543 | 0.0000000 | 327.3247614 | ||||||
cm-1 | 444.3 | 479.7 | -35.5 | ||||||||
eV | -8896.414 | 0.055 | -8896.359 | -8906.960 | 0.059 | -8906.900 | 10.546 | -0.004 | 10.541 | 0.000 | 8906.960 |