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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 | -701.4496628 | -701.7867648 | 0.3371020 | 0.0000000 | 701.7867648 | ||||||
cm-1 | 292.4 | 233.6 | 58.8 | ||||||||
eV | -19087.416 | 0.036 | -19087.380 | -19096.589 | 0.029 | -19096.560 | 9.173 | 0.007 | 9.180 | 0.000 | 19096.589 |