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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 | -183.7177822 | -184.1822306 | 0.4644484 | 0.0000000 | 184.1822306 | ||||||
cm-1 | 2354.6 | 2390.3 | -35.8 | ||||||||
eV | -4999.215 | 0.292 | -4998.923 | -5011.853 | 0.296 | -5011.557 | 12.638 | -0.004 | 12.634 | 0.000 | 5011.853 |