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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 | -243.7806494 | -244.1618799 | 0.3812304 | 0.0000000 | 244.1618799 | ||||||
cm-1 | 2836.3 | 3707.5 | -871.2 | ||||||||
eV | -6633.609 | 0.352 | -6633.257 | -6643.983 | 0.460 | -6643.523 | 10.374 | -0.108 | 10.266 | 0.000 | 6643.983 |