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

Search

previous
1
...
4840
4841
4842
4843
4844
4845
4846
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2024	SP_TSA5b-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(D,P) SDD GENECP	-1522.3437396; Eh
	26-Mar-2024	SP_TSA6endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4166183; Eh
	26-Mar-2024	SP_TSA5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.389743; Eh
	26-Mar-2024	SP_TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3750375; Eh
	26-Mar-2024	SP_TSA6exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4068006; Eh
	30-May-2023	int4b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.60464401; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S2/Zn_sq_C4S0_C5S2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.00293556; eV
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S1/Au_sq_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.68875390; eV
	7-Mar-2023	/100/nd/pris/adsorbates on_ce-nh2_h	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-870.27536332; eV
	7-Mar-2024	SP_A4ipr	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD LANL2DZ GENECP	-1307.8030405; Eh

Results 48421-48430 of 104079 (Search time: 0.03 seconds).