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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 | -299.0675608 | -299.3453058 | 0.2777450 | 0.0000000 | 299.3453058 | ||||||
cm-1 | 365.7 | 313.0 | 52.7 | ||||||||
eV | -8138.042 | 0.045 | -8137.997 | -8145.600 | 0.039 | -8145.561 | 7.558 | 0.007 | 7.564 | 0.000 | 8145.600 |