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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 | -94.0065973 | -94.3542558 | 0.3476585 | 0.0000000 | 94.3542558 | ||||||
cm-1 | 7835.7 | 8526.7 | -691.1 | ||||||||
eV | -2558.050 | 0.971 | -2557.078 | -2567.510 | 1.057 | -2566.453 | 9.460 | -0.086 | 9.375 | 0.000 | 2567.510 |