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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 | -243.7866144 | -244.1734525 | 0.3868380 | 0.0000000 | 244.1734525 | ||||||
cm-1 | 3094.4 | 3891.1 | -796.7 | ||||||||
eV | -6633.771 | 0.384 | -6633.387 | -6644.298 | 0.482 | -6643.815 | 10.526 | -0.099 | 10.428 | 0.000 | 6644.298 |