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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 | -163.5025513 | -163.8978987 | 0.3953473 | 0.0000000 | 163.8978987 | ||||||
cm-1 | 1377.1 | 2027.7 | -650.5 | ||||||||
eV | -4449.131 | 0.171 | -4448.960 | -4459.889 | 0.251 | -4459.637 | 10.758 | -0.081 | 10.677 | 0.000 | 4459.889 |