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

Search

previous
1
...
1161
1162
1163
1164
1165
1166
1167
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(34,35)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.95206168; eV
	4-Mar-2020	/singlet_triplet_mechanism/cp/singlet singlet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	11-Apr-2021	/Diels_Alder ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-379.407213788; Eh
	4-Jan-2022	/Starting_Materials/opt/Single_Points PhCHO_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-345.7201093; Eh
	27-Feb-2018	K-Br-spiroC5-1THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2938.68638958; Eh
	27-Feb-2018	K-Br-C6-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2979.31044044; Eh
	27-Feb-2018	K-I-C5-0THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2473.18111022; Eh
	27-Feb-2018	K-I-C5-2THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2938.07257439; Eh
	27-Feb-2018	Br-R6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-287.739059222; Eh
	27-Feb-2018	Br-C5-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2213.60477141; Eh

Results 11631-11640 of 104593 (Search time: 0.01 seconds).