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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 | -739.1843353 | -739.4827381 | 0.2984029 | 0.0000000 | 739.4827381 | ||||||
cm-1 | 422.8 | 364.5 | 58.2 | ||||||||
eV | -20114.229 | 0.052 | -20114.176 | -20122.349 | 0.045 | -20122.303 | 8.120 | 0.007 | 8.127 | 0.000 | 20122.349 |