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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 | -94.0057643 | -94.3632788 | 0.3575144 | 0.0000000 | 94.3632788 | ||||||
cm-1 | 7808.8 | 8375.3 | -566.6 | ||||||||
eV | -2558.027 | 0.968 | -2557.059 | -2567.755 | 1.038 | -2566.717 | 9.728 | -0.070 | 9.658 | 0.000 | 2567.755 |