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Browsing by Author Cao, Yumeng

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Apr-2025	1_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1423.33132833; Eh
2-Apr-2025	2_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.95071527; Eh
2-Apr-2025	3_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.94679271; Eh
2-Apr-2025	4_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.60725912; Eh
2-Apr-2025	4H_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.94983247; Eh
2-Apr-2025	5_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.64494311; Eh
2-Apr-2025	5H_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1343.99167634; Eh
2-Apr-2025	AIR_opt	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM062X	DEF2SVP	-1423.33014506; Eh
13-Sep-2024	BH	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-567.490484754; Eh
13-Sep-2024	CH	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-580.486752423; Eh
17-Dec-2025	/CH_insertion_with_dirhodium_catalyst Fragmentation_product	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1863.69419373; Eh
17-Dec-2025	/CH_insertion_with_dirhodium_catalyst Lactone	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1863.70477350; Eh
17-Dec-2025	/CH_insertion_with_dirhodium_catalyst Reactant	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1863.66845271; Eh
17-Dec-2025	/CH_insertion_with_dirhodium_catalyst TS1	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	DEF2SVP	-1863.64475731; Eh
17-Dec-2025	/CH_insertion_with_dirhodium_catalyst TS2	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	DEF2SVP	-1863.64919952; Eh
13-Sep-2024	CMe	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-619.722962625; Eh
13-Sep-2024	Co_ph3	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2267.15571887; Eh
13-Sep-2024	Co_ph3_triplet	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2267.19060472; Eh
17-Dec-2025	/Cyclopentadiene_dimerization Product	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-388.272638349; Eh
17-Dec-2025	/Cyclopentadiene_dimerization Reactant	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-388.239588916; Eh

Showing results 1 to 20 of 113 next >