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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-Nov-2025	PTc(IV)2W10O40_SP6	Hosseini, Farzaneh	AMS; 2021.101; r94406	Frequencies	PBE	-	-472.753628; eV
27-Aug-2025	/opt/cys+sh_dubleto cys+sh-dublete	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-3202.31784677; Eh
27-Aug-2025	/opt/cys_sh2 cys-sh2	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-3964.04669790; Eh
19-Mar-2026	/AsMoW As01Mo07W04O39-0H-iso-14651570	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.28118013; Eh
19-Mar-2026	/AsMoW As01Mo03W08O39-0H-iso-360	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.52671293; Eh
26-Feb-2025	/test_calculations/T50 Mo01O04_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-47.488895; eV
26-Feb-2025	/test_calculations/T50 Mo02O07_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-81.105228; eV
16-Jan-2026	/FG_dataset/group3N/ni/111 ni-4bN3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.83101816; eV
14-Nov-2025	Cs_Tc(IV)_LS	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-914.486931; eV
16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-67N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-513.69266239; eV

Results 82081-82090 of 104124 (Search time: 0.051 seconds).