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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 | -75.3812974 | -75.8163927 | 0.4350953 | 0.0000000 | 75.8163927 | ||||||
cm-1 | 681.8 | 930.4 | -248.6 | ||||||||
eV | -2051.229 | 0.085 | -2051.145 | -2063.069 | 0.115 | -2062.954 | 11.840 | -0.031 | 11.809 | 0.000 | 2063.069 |