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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 | -299.6531448 | -299.9277740 | 0.2746292 | 0.0000000 | 299.9277740 | ||||||
cm-1 | 382.5 | 313.6 | 68.9 | ||||||||
eV | -8153.977 | 0.047 | -8153.929 | -8161.450 | 0.039 | -8161.411 | 7.473 | 0.009 | 7.482 | 0.000 | 8161.450 |