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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 | -94.3121190 | -94.6710092 | 0.3588901 | 0.0000000 | 94.6710092 | ||||||
cm-1 | 7633.6 | 8407.6 | -774.0 | ||||||||
eV | -2566.363 | 0.946 | -2565.417 | -2576.129 | 1.042 | -2575.087 | 9.766 | -0.096 | 9.670 | 0.000 | 2576.129 |