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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Jun-2022	Au31_CeO2_state5	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1262.07057885; eV
	2-Jun-2022	Au31_CeO2_state3	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.77537755; eV
	2-Jun-2022	Au31_CeO2_state4	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.77324734; eV
	2-Jun-2022	Au31_CeO2_state7	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.79336781; eV
	2-Jun-2022	Au31_CeO2_state6	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.81354913; eV
	2-Jun-2022	Au31_CeO2_state9	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.75165532; eV
	2-Jun-2022	Au31_CeO2_state8	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 03 2021 08:19:57) gamma-only	Geometry optimization	DFT	-	-1261.83686225; eV
	2-Jun-2022	Au31_CeOx_state1a	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-1254.47770245; eV
	16-Jan-2023	ts-to-aniline	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3PW91	DEF2SVP	-1502.31834580; Eh
	16-Jan-2023	ts-910-s	Kiriakidi, Sofia	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3PW91	DEF2SVP	-362.286491; Eh

Results 1521-1530 of 1937 (Search time: 0.002 seconds).