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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	12-TSSec-OxyB	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73471104; Eh
	8-Nov-2024	11-TSSec-OxyA	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3333.73463584; Eh
	6-Sep-2024	/M06L/W W05O16-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/W W04O15-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	19-Nov-2024	/Ag/211/K_3_H2O/HCOOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-230.43865569; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-222.60699260; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO new	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.53572543; eV
	19-Nov-2024	/Ag/211/K_3_H2O/HCOOH freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-230.43480946; eV
	29-Aug-2024	/DT-BM DT-BM-PA	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1672.35262982; Eh
	29-Aug-2024	/DT-BM NF-BM-P2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1135.01737740; Eh

Results 1041-1050 of 100136 (Search time: 0.004 seconds).