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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 | -15.4116960 | -15.8390456 | 0.4273495 | 0.0000000 | 15.8390456 | ||||||
cm-1 | 1850.3 | 2780.7 | -930.3 | ||||||||
eV | -419.374 | 0.229 | -419.144 | -431.002 | 0.345 | -430.658 | 11.629 | -0.115 | 11.513 | 0.000 | 431.002 |