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

Search

previous
1
...
893
894
895
896
897
898
899
...
1287
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Feb-2023	/scan_ring_opening geom_73_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3715227; Eh
	25-Dec-2023	38-TS12_1Ph_proAz-C2-ROT-TS-fw	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.88504941; Eh
	25-Dec-2023	39-MECP_Az-1Ph-2C-triplet-bk	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.88523969; Eh
	25-Dec-2023	41-MECP_Az-1Ph-2C-singlet-fw	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.92482145; Eh
	25-Dec-2023	40-MECP_Az-1Ph-2C-triplet	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2271.88235118; Eh
	6-Dec-2023	/opt [Isomer_II+CH3CO2H]+	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55870257; Eh
	6-Dec-2023	/opt [Isomer_I+CH3CO2H]+	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56986593; Eh
	6-Dec-2023	/opt [(NHC1)Pd(CH3CO2)]+	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56310468; Eh
	6-Dec-2023	/opt Acetic_acid	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-229.084611091; Eh
	8-Jan-2024	Br-radical	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2574.1912985; Eh

Results 8951-8960 of 12869 (Search time: 0.007 seconds).