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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 | -94.3138996 | -94.6786888 | 0.3647892 | 0.0000000 | 94.6786888 | ||||||
cm-1 | 7645.2 | 8458.7 | -813.5 | ||||||||
eV | -2566.412 | 0.948 | -2565.464 | -2576.338 | 1.049 | -2575.289 | 9.926 | -0.101 | 9.826 | 0.000 | 2576.338 |