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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 | -460.3413296 | -460.8042373 | 0.4629077 | 0.0000000 | 460.8042373 | ||||||
cm-1 | 1251.3 | 1412.1 | -160.8 | ||||||||
eV | -12526.525 | 0.155 | -12526.369 | -12539.121 | 0.175 | -12538.946 | 12.596 | -0.020 | 12.576 | 0.000 | 12539.121 |