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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 | -2644.5847985 | -2644.9565816 | 0.3717831 | 0.0000000 | 2644.9565816 | ||||||
cm-1 | 291.9 | 322.6 | -30.6 | ||||||||
eV | -71962.812 | 0.036 | -71962.776 | -71972.929 | 0.040 | -71972.889 | 10.117 | -0.004 | 10.113 | 0.000 | 71972.929 |