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

Search

previous
1
...
8078
8079
8080
8081
8082
8083
8084
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2024	/0L I8_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-644.398488727; Eh
	4-Sep-2024	/0L I6_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-643.221506035; Eh
	4-Sep-2024	/0L I3_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-529.855515648; Eh
	4-Sep-2024	/0L TS4_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-644.380866422; Eh
	4-Sep-2024	/0L I2_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-451.243273721; Eh
	4-Sep-2024	/0L TS2_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-643.186984679; Eh
	19-Nov-2024	/Ag/111/Li_3_H2O/HCOO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-263.20563095; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/HCOO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.20482000; eV
	26-Aug-2024	geom99_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.401264; Eh
	26-Aug-2024	geom9_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1288448; Eh

Results 80801-80810 of 104124 (Search time: 0.052 seconds).