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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for PH3+ (Phosphine cation)

2009091E

M06-2X/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.7480700     -343.1064404     0.3583704     0.0000000 343.1064404
cm-1   5210.8     5289.4     -78.6      
eV -9326.649 0.646 -9326.003 -9336.401 0.656 -9335.745 9.752 -0.010 9.742 0.000 9336.401
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).