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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 | -298.9964866 | -299.2760490 | 0.2795625 | 0.0000000 | 299.2760490 | ||||||
cm-1 | 406.7 | 360.4 | 46.2 | ||||||||
eV | -8136.108 | 0.050 | -8136.058 | -8143.715 | 0.045 | -8143.671 | 7.607 | 0.006 | 7.613 | 0.000 | 8143.715 |