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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	FLUOmethyletherhelix0c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4663915; Eh
	28-Aug-2024	FLUOmethyletherhelix0d	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4845796; Eh
	28-Aug-2024	FLUOmethyletherhelix0a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4850079; Eh
	28-Aug-2024	FLUOmethyletherhelix0b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RCAM-B3LYP; TD-FC; RB3LYP	6-31+G(D,P) 6-311+G(D,P)	-1309.4647907; Eh
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/7/old old	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-1598.94293906; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/6 6	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-1598.36816388; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2 freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-431.59152921; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/bjork_hammer/4x4_slab/1/new_fix_model/5Ov_bulk/3l_166+72+77+141+175/sampling/1ce3/sec/ce3_14/chgs chgs	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1548.38055361; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/bjork_hammer/4x4_slab/1/new_fix_model/2Ov_bulk/3l_166+72/sampling/2ce3/sec/ce3_14_31/chgs chgs	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1569.19993955; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/bjork_hammer/4x4_slab/1/new_fix_model/9Ov_bulk_2_rearrange/sampling/1ce3/sec/ce3_16/chgs chgs	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1518.72942249; eV

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