1-hydroxyprop-2-ene

Comparison Kimball//PC-Gamess; stationary structure of Kimball used in 1st Gamess run

		                           Kimball                   PC-Gamess
		                           G21205        6-31G(d)//kimb        6-31G(d) opt 
		ONE ELECTRON ENERGY =    -492.15926     -493.6646991330     -495.3969787704         
                TWO ELECTRON ENERGY =     182.76587   	 184.1301983907      184.9859088583	  
           NUCLEAR REPULSION ENERGY =     117.63060    	 117.6306611872      118.5002656325	  
                                         ----------    	---------------     ---------------
                       TOTAL ENERGY =    -191.76279   	-191.9038395550     -191.9108042796	  
 					                	                            	         
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -683.91498   	-685.1529821485     -687.0774334093 	  
 ELECTRON-ELECTRON POTENTIAL ENERGY =     182.76587   	 184.1301983907      184.9859088583	  
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     117.63060    	 117.6306611872      118.5002656325	  
                                         ----------    	---------------     ---------------
             TOTAL POTENTIAL ENERGY =    -383.51852   	-383.3921225706     -383.5912589185	  
               TOTAL KINETIC ENERGY =     191.75573   	 191.4882830155      191.6804546390	  
                 VIRIAL RATIO (V/T) =       2.0000368 	   2.0021701408        2.0012017378