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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 | -94.2159756 | -94.5768680 | 0.3608924 | 0.0000000 | 94.5768680 | ||||||
cm-1 | 7999.8 | 8828.5 | -828.8 | ||||||||
eV | -2563.747 | 0.992 | -2562.755 | -2573.567 | 1.095 | -2572.473 | 9.820 | -0.103 | 9.718 | 0.000 | 2573.567 |