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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 | -149.4120551 | -149.8302415 | 0.4181864 | 0.0000000 | 149.8302415 | ||||||
cm-1 | 261.3 | 464.6 | -203.3 | ||||||||
eV | -4065.709 | 0.032 | -4065.676 | -4077.088 | 0.058 | -4077.031 | 11.379 | -0.025 | 11.354 | 0.000 | 4077.088 |