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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 | -2549.5528204 | -2549.9585279 | 0.4057075 | 0.0000000 | 2549.9585279 | ||||||
cm-1 | 949.1 | 1112.3 | -163.2 | ||||||||
eV | -69376.860 | 0.118 | -69376.743 | -69387.900 | 0.138 | -69387.762 | 11.040 | -0.020 | 11.020 | 0.000 | 69387.900 |