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

Search

previous
1
...
58
59
60
61
62
63
64
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	SP_Z-F1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3434737; Eh
	22-Feb-2020	Rh2TFA4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2323.96839904; Eh
	22-Feb-2020	XI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.31952461; Eh
	22-Feb-2020	TSXV_XVII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1984433; Eh
	6-May-2019	CP-1Pd-i30	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1126.75884911; eV
	6-May-2019	CP-1Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.72107844; eV
	6-May-2019	CP-1Pd-i13	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.43324910; eV
	22-Feb-2020	TScisXVIII_XIX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2981.42369636; Eh
	22-Feb-2020	cyclohexene	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-234.674884502; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C4P2_C5P1/Ir_sq_C4P2_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.74037263; eV

Results 601-610 of 104079 (Search time: 0.004 seconds).