ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
26
27
28
29
30
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ Benzanaldehyde	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-343.58297454; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVTZ TS2W	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-631.97010371; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVTZ TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-708.04782149; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ NButylamine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-212.42256222; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_W_W_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-712.244483121; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-773.142368894; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_W_W_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-635.799459011; Eh
	24-Feb-2020	/SupportingStructures/Profiles/M062X/Adducts I_N_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-696.697213463; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ Hemiaminal	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-556.00004279; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ Water	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-76.07186450; Eh

Results 281-290 of 294 (Search time: 0.002 seconds).