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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1/slow_growth/Cs_move 2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1320.88225440; 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
	19-Nov-2024	/Ag/211/K_3_H2O/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-215.32867925; eV
	19-Nov-2024	/Ag/211/K_3_H2O/HCOO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-227.55186863; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-215.32088241; eV
	29-Aug-2024	/NF-BM NF-BM-PA	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1441.17255480; Eh
	29-Aug-2024	/NF-BM NF-BM-TS1	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1441.15792398; Eh
	29-Aug-2024	/NF-BM NF-BM-TS2	Tolbatov, Iogann	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-1441.14862226; Eh
	29-Aug-2024	/NF-BM NF-BM-P2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-903.841792117; Eh
	29-Aug-2024	/NF-BM NF-BM-R2	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-548.068467486; Eh

Results 2501-2510 of 100175 (Search time: 0.004 seconds).