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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jan-2023	/Vibrational_frequencies/HAP CO	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-675.61753862; eV
	30-Jun-2023	Ni-3xN6-pristine-4xN6-7.81_16	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1963.31491870; eV
	30-Jun-2023	Ni-3xN6-pristine-4xN6-8.00_17	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1963.61240107; eV
	1-Jul-2023	pristine-3xN6-pristine-3xN6-7.90_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1968.84300709; eV
	24-Jan-2023	Mo2O2S2-L3_cis_1H_NMR_conf3	Buils, Jordi	AMS; 2021.101; r94406	Single point NMR	BP86	TZP	-393.735866; eV
	24-Jan-2023	Mo2O2S2-L3_trans_1H_NMR_conf2	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization NMR	BP86	-	-393.728383; eV
	24-Jan-2023	Mo2O2S2-L3_cis_complex_conformer_3	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-393.735866; eV
	24-Jan-2023	L1_ligand	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-180.874028; eV
	3-Feb-2023	/Strained_Cu sCu100_-2_5_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-418.43082935; eV
	3-Feb-2023	/Strained_Cu sCu100_+2_5_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-414.79452680; eV

Results 40201-40210 of 103083 (Search time: 0.028 seconds).