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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 | -75.2996191 | -75.6735000 | 0.3738809 | 0.0000000 | 75.6735000 | ||||||
cm-1 | 661.0 | 927.2 | -266.2 | ||||||||
eV | -2049.007 | 0.082 | -2048.925 | -2059.181 | 0.115 | -2059.066 | 10.174 | -0.033 | 10.141 | 0.000 | 2059.181 |