ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Olefination

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 21 to 40 of 334 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Aug-2022	/Me/singlet IM3_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2553.05009825; Eh
22-Aug-2022	/Me/singlet IM4_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2324.34795450; Eh
22-Aug-2022	/Me/singlet IM5_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2761.65490092; Eh
22-Aug-2022	/Me/singlet IM6_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2761.69204280; Eh
22-Aug-2022	/Me/singlet IM8_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2761.72040061; Eh
22-Aug-2022	/Me/singlet IM9_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2324.42271724; Eh
22-Aug-2022	/Me/singlet Maleimide	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-437.274002225; Eh
22-Aug-2022	/Me/singlet product	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-553.821594303; Eh
22-Aug-2022	/Me/singlet substrate	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-553.738799773; Eh
22-Aug-2022	/Me/singlet TS1_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2781.76803194; Eh
22-Aug-2022	/Me/singlet TS2_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2553.04178719; Eh
22-Aug-2022	/Me/singlet TS3_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2761.64941113; Eh
22-Aug-2022	/Me/singlet TS4_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2761.64641243; Eh
22-Aug-2022	/Me/singlet TS5_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UPBE1PBE	DEF2SVP	-2761.66322761; Eh
22-Aug-2022	/Me/singlet TS6_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RPBE1PBE	DEF2SVP	-2761.71045633; Eh
22-Aug-2022	/Me/triplet Catalyst_OAc2_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2228.01478897; Eh
22-Aug-2022	/Me/triplet IM1_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2781.77941854; Eh
22-Aug-2022	/Me/triplet IM2_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2553.07412538; Eh
22-Aug-2022	/Me/triplet IM4_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2324.35191923; Eh
22-Aug-2022	/Me/triplet IM6_triplet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	DEF2SVP	-2761.70638901; Eh

Showing results 21 to 40 of 334 < previous next >