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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PW P01W09O34-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.85189536; Eh
	31-Jul-2023	/S_carbons/sq_C4S1_C5S0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.02883846; eV
	31-Jul-2023	/S_carbons/sq_C4S1_C5S0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.54583246; eV
	31-Jul-2023	/S_carbons/tr_C4S0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.04038779; eV
	31-Jul-2023	/S_carbons/tr_C4S0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.86162595; eV
	31-Jul-2023	/S_carbons/sq_C4S1_C5S0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-612.54582092; eV
	31-Jul-2023	/S_carbons/tr_C4S0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-618.06503066; eV
	7-Mar-2024	D19banti	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-543.537544075; Eh
	31-Jul-2023	/S_carbons/tr_C4S0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-618.04037826; eV
	31-Jul-2023	/S_carbons/tr_C4S2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-620.42747998; eV

Results 50141-50150 of 104124 (Search time: 0.032 seconds).