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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 | -2850.1344498 | -2850.3947210 | 0.2602712 | 0.0000000 | 2850.3947210 | ||||||
cm-1 | 275.4 | 216.7 | 58.7 | ||||||||
eV | -77556.103 | 0.034 | -77556.068 | -77563.185 | 0.027 | -77563.158 | 7.082 | 0.007 | 7.090 | 0.000 | 77563.185 |