ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
4
5
6
7
8
9
10
...
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=NCSe/R2=H LS_no_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9683.14096736; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=OH HS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP GEN	-2784.41275784; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=CF3 HS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-10694.6828620; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCBH3/R2=OH LS_para_OH_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP GEN	-2784.42928563; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=CF3 LS_para_CF3_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-10694.6970226; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=OMe LS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-10026.8694577; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=OMe HS_para_OMe_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-10026.8585395; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=NH2 HS_para_NH2_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9849.28053212; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=Me HS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UTPSSh	DEF2TZVP	-9801.13330369; Eh
	20-Jul-2022	/DFT/R1=OEt/L2=NCSe/R2=Me LS_para_Me_substituted	Navarro, Laia	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UTPSSh	DEF2TZVP	-9801.14591919; Eh

Results 61-70 of 135 (Search time: 0.001 seconds).