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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/4_1/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-258.50803535; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_1/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-259.58002999; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/4_1/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-250.80798648; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/3_1/CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-251.42405667; eV
	19-Nov-2024	/Ag/111/K_3_H2O/GC_DFT/4_1/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-239.22940333; eV
	4-Sep-2024	/1L I1_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-912.410851406; 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
	4-Sep-2024	/0L I5_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-643.211282819; Eh
	4-Sep-2024	/1L TS3_1L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD DEF2TZVP GEN	-992.211166874; Eh
	4-Sep-2024	/0L I7_0L	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	SDD DEF2TZVP GEN	-756.561500122; Eh

Results 77901-77910 of 104126 (Search time: 0.056 seconds).