ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
6
7
8
9
10
11
12
...
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=NCBH3/R2=OMe LS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-2902.38954267; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=OH HS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-2930.20556386; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-2902.37253643; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=NH2 LS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-2724.81323030; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-2930.20595827; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=NH2 HS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-2724.79736793; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=Me LS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-2676.66554651; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=Cl LS_para_Cl_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-4083.32917154; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCO/R2=Br HS_para_Br_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-10424.8469676; 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

Results 81-90 of 135 (Search time: 0.0 seconds).