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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 | -5091.6458822 | -5091.9533202 | 0.3074380 | 0.0000000 | 5091.9533202 | ||||||
cm-1 | 196.9 | 189.9 | 7.1 | ||||||||
eV | -138550.731 | 0.024 | -138550.706 | -138559.096 | 0.024 | -138559.073 | 8.366 | 0.001 | 8.367 | 0.000 | 138559.096 |