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

Search

previous
1
...
21
22
23
24
25
26
27
...
9895
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Apr-2021	/N_sulfonylguanidine cn-tbu-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-463.169725897; Eh
	27-Jun-2023	tsZ-D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.56988845; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P2/Fe_sq_C4P2_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.06728461; eV
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P2/Cu_sq_C4P2_C5P2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.77270271; eV
	18-Jun-2024	/Transition_states/Pt/111 0111-0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	11-Apr-2021	/N_sulfonylguanidine n4-ts2-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2573.36099353; Eh
	11-Apr-2021	/N_sulfonylguanidine n4-i4-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2573.36240640; Eh
	11-Apr-2021	/N_sulfonylguanidine n3-i5-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1338.54310909; Eh
	11-Apr-2021	/N_sulfonylguanidine sa-cf3-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-942.000576782; Eh
	11-Apr-2021	/N_sulfonylguanidine n4-ts1-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1631.29828607; Eh

Results 231-240 of 98949 (Search time: 0.003 seconds).