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			DOI: 10.19061/iochem-bd-6-535			
			
  			
    
This dataset derived results are published in:
Manuscript title: Density Functional Theory Calculations to Investigate the Role Played by an Aspartate Dyad in Hsp60-Catalyzed ATP Hydrolysis
Journal: J. Phys. Chem. Lett.
        	 	View as 
 				
 				
 			
		- ROOT
- cluster_A
- deprotonated
 
- protonated
 
 
- cluster_A_6-311++G2d2p
- deprotonated
 
- protonated
 
 
- cluster_B
- deprotonated
 
- protonated
 
 
- cluster_B_6-311++G2d2p
- deprotonated
 
- protonated
 
 
- cluster_C
- deprotonated
 
- protonated
 
 
- cluster_C_6-311++G2d2p
- deprotonated
 
- protonated
 
 
- pKa_prediction_attempts
- cluster_A_6-311++G2d2p
- deprotonated_fullsol
 
- deprotonated_fullsol_SPT
 
- deprotonated_gas
 
- deprotonated_gas_SPT
 
- protonated_fullsol
 
- protonated_gas
 
- protonated_gas_SPTOPT
 
 
- cluster_B_6-311++G2d2p
- deprotonated_fullsol
 
- deprotonated_fullsol_SPT
 
- deprotonated_gas
 
- deprotonated_gas_SPT
 
- protonated_fullsol
 
- protonated_gas
 
- protonated_gas_SPTOPT
 
 
- cluster_C_6-311++G2d2p
- deprotonated_fullsol
 
- deprotonated_fullsol_SPT
 
- deprotonated_gas
 
- deprotonated_gas_SPT
 
- protonated_fullsol
 
- protonated_gas
 
- protonated_gas_SPTOPT
 
 
- hydronium_6-311++G2d2p
 
- water_6-311++G2d2p
 
 - cluster_A_6-311++G2d2p
 
 - cluster_A
 
Discover
	    Program name
	    
- 119 Gaussian
 
	    Calculation type