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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2025	/sp H2O_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-76.42395706; Eh
	26-Aug-2025	/bases/aug_cc_pvtz/H2O opt_H2O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	aug-cc-pvtz	-76.46606501; Eh
	12-Nov-2025	/sp OH_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-75.93538777; Eh
	4-Sep-2024	/0L I9_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-644.417860607; Eh
	4-Sep-2024	/1L I2c_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-799.063875866; Eh
	19-Nov-2024	/Ag/111/Li_3_H2O/NEB/HCOO+H2O_e_HCOOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.20482000; eV
	19-Nov-2024	/Ag/111/Li_3_H2O/NEB/OCO+H2O_e_HCOO neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.17996397; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_6000 sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-73.85941565; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_7000 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.73929974; eV
	19-Nov-2024	/Ag/cluster_calcs/Ba/5_H2O/5_5800 sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-73.70593727; eV

Results 3851-3860 of 101953 (Search time: 0.006 seconds).