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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 | -93.5420059 | -93.8533024 | 0.3112965 | 0.0000000 | 93.8533024 | ||||||
cm-1 | 5303.6 | 5465.7 | -162.1 | ||||||||
eV | -2545.407 | 0.658 | -2544.750 | -2553.878 | 0.678 | -2553.201 | 8.471 | -0.020 | 8.451 | 0.000 | 2553.878 |