ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
8
9
10
11
12
13
14
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=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-11393.7556950; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=F LS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3971.18770146; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=H HS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3673.33767802; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=H LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-3673.34873813; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=CF3 HS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-4684.89450844; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=CF3 LS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-4684.90662824; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OMe LS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-4017.07609242; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-4017.06764049; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=F HS_para_F_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3971.17914495; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCS/R2=NH2 HS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-3839.49157151; Eh

Results 101-110 of 135 (Search time: 0.001 seconds).