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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_TS-1b_20250715235459	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.92540495926914; Eh
20-May-2025	TSA2_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.6811212; Eh
16-Jul-2025	spx_TS-2b_20250715235602	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69947711619443; Eh
16-Jul-2025	spx_TS-1b_20250715235557	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.63346058332536; Eh
16-Jul-2025	spx_NH3BH3_20250715235552	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-83.28896609137661; Eh
20-May-2025	2_wb97xd_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-2922.5765966; Eh
20-May-2025	3_b3lyp_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-565.908879557; Eh
20-May-2025	2_m062x_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	GENECP	-2922.5219276; Eh
20-May-2025	2_m06_hf_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06HF	GENECP	-2922.787061; Eh
20-May-2025	2_m06_L_gas	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06L	GENECP	-2922.4941434; Eh

Results 12071-12080 of 12842 (Search time: 0.009 seconds).