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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 | -540.5632301 | -540.8899011 | 0.3266710 | 0.0000000 | 540.8899011 | ||||||
cm-1 | 1200.9 | 1001.6 | 199.3 | ||||||||
eV | -14709.474 | 0.149 | -14709.325 | -14718.363 | 0.124 | -14718.239 | 8.889 | 0.025 | 8.914 | 0.000 | 14718.363 |