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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 | -297.9991235 | -298.3875475 | 0.3884240 | 0.0000000 | 298.3875475 | ||||||
cm-1 | 1076.1 | 1111.0 | -34.9 | ||||||||
eV | -8108.969 | 0.133 | -8108.835 | -8119.538 | 0.138 | -8119.400 | 10.570 | -0.004 | 10.565 | 0.000 | 8119.538 |