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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/SN2_Vs_CHAA INT1_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.68351153; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT1_SN2	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.69345831; Eh
	12-Nov-2024	/SN2_Vs_CHAA INT2_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.69179826; Eh
	12-Nov-2024	/SN2_Vs_CHAA TS_CHAA	Apaloo-Messan, Edmond	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-1593.66897654; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_053 disp_053	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60990982; eV
	6-Sep-2024	/B3LYP/PMo P01Mo09O31-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 3	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1376.91872576; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_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	-	-1378.46480961; eV
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2_1 run1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.24332027; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.32120991; eV

Results 321-330 of 100136 (Search time: 0.004 seconds).