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

Search

previous
1
...
2057
2058
2059
2060
2061
2062
2063
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-May-2020	TS2_(opt)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-1397.13542538; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3Ts-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1089.46723036; Eh
	6-Feb-2025	/InSnI3_Pm3m OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-14.17732210; eV
	7-Mar-2024	TSC13	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G GEN*	-1927.14083125; Eh
	5-May-2020	U-surf+CO₂-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1864.36406381; eV
	5-May-2020	U-surf-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1840.94727884; eV
	30-May-2021	/reaction_profiles/PC6H4Me3 NidppfPC6H4Me3_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8804.3486582; Eh
	30-May-2021	/reaction_profiles/PC6H4Me3 NidppfPC6H4Me3BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-8804.3780828; Eh
	30-May-2021	/reaction_profiles/PC6H4Me3 NidppfPC6H4Me3	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-5920.2289598; Eh
	30-May-2021	/benchmarking/M06_6_311+Gdp NiBrHdppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-7341.0558337; Eh

Results 20591-20600 of 103542 (Search time: 0.012 seconds).