ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
9
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4287.13886612; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4287.12871470; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OH HS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3899.11005559; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Cl HS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-5052.22586396; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3318.24012285; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-3318.24078930; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=Cl LS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-5052.23607203; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-3899.11832521; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NO2 HS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-10296.9143812; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NO2 LS_para_NO2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-10296.9279191; Eh

Results 1-10 of 87 (Search time: 0.001 seconds).