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

Search

previous
1
...
2110
2111
2112
2113
2114
2115
2116
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-fmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1364.5732754; Eh
	9-Nov-2018	/water//water complexes aq-ffecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1604.9205829; Eh
	9-Nov-2018	/vacuum/complexes nh2cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-368.768007797; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_5_6_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.18718138; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_5_6_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.21059328; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_4_5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.12574487; eV
	23-Aug-2018	/ni3p2_ni2p/methyl_but_ol 10	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-715.09334396; eV
	13-Apr-2023	/CO2-activation-3H2O PdMLPt(111)-(3x3)-K-3H2O-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-330.18251400; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/ICp_star ICp_star_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1462.4768822; Eh
	9-Nov-2018	/water//water complexes aq-feniltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-448.3334938; Eh

Results 21121-21130 of 103542 (Search time: 0.013 seconds).