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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2204013     -129.5810534     0.3606521     0.0000000 129.5810534
cm-1   2802.5     2751.4     51.1      
eV -3516.266 0.347 -3515.918 -3526.080 0.341 -3525.739 9.814 0.006 9.820 0.000 3526.080
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).