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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom7_w3_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3603.2869994; Eh
	6-Sep-2024	/M06L/W W04O15-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	12-Nov-2024	/Radical-Radical_coupling_ INT_CN	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-673.548777764; Eh
	12-Nov-2024	/Radical-Radical_coupling_ reac_CN	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-766.466823842; Eh
	12-Nov-2024	/Radical-Radical_coupling_ TS_CN	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G(D) GEN	-766.452077722; Eh
	12-Nov-2024	/Radical-Radical_coupling_ CN	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-92.9315492377; Eh
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/top_M5c config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1135.03272077; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_ethynyl_HLT_b3lyp_gd3bj_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3773.6282841; Eh
	19-Nov-2024	/Ag/211/K_3_H2O/HCOOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.43534807; eV
	19-Nov-2024	/Ag/211/K_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	-	-227.56006144; eV

Results 81311-81320 of 104124 (Search time: 0.048 seconds).