ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Author Cao, Yumeng

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 20 of 99 next >

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
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
19-Sep-2025	/ent_cpp re_product	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.917807874; Eh
19-Sep-2025	/ent_cpp re_reactant	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.908313633; Eh
19-Sep-2025	/ent_cpp re_transition_state	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-781.880781886; Eh
19-Sep-2025	/ent_cpp si_product	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.898781786; Eh
19-Sep-2025	/ent_cpp si_reactant	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-781.908849090; Eh
19-Sep-2025	/ent_cpp si_transition_state	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-781.885649201; Eh
16-Nov-2023	Figure2_1	Cao, Yumeng	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPW6B95D3	DEF2SVP	-3133.61158903; Eh

Showing results 1 to 20 of 99 next >