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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.24785985; eV
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-492.88695931; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-491.83486168; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H6-TS_(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.15114255; eV
	29-Oct-2025	/S8F/S8F_opt f8_1int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.94702285; Eh
	29-Oct-2025	/S8F/S8F_opt f8_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3706.85856368; Eh
	29-Oct-2025	/S9/S9_opt ts_2_s9_ts3oa_5	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.44412527; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp sing_MECP_s8_cyclopropanone	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-3606.93745547; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s2_radical	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-796.314857855; Eh
	29-Oct-2025	/S3H/S3H_sp ts_h3_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1616.82041076; Eh

Results 2241-2250 of 2546 (Search time: 0.001 seconds).