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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 | -2862.6908910 | -2862.9586010 | 0.2677100 | 0.0000000 | 2862.9586010 | ||||||
cm-1 | 259.1 | 201.7 | 57.4 | ||||||||
eV | -77897.781 | 0.032 | -77897.749 | -77905.065 | 0.025 | -77905.040 | 7.285 | 0.007 | 7.292 | 0.000 | 77905.065 |