ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Subject Cobalt

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 41 to 60 of 123 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Aug-2022	/intermediates Na3-HMDS3-disp-f-prod	Mu, Manting	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2961.10050710; Eh
6-Aug-2022	/intermediates Na3-HMDS3-disp-f-prod-2C6F5	Mu, Manting	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2815.43760846; Eh
6-Aug-2022	/intermediates NaCo-3HMDS-C6F5Hb-disp-b2-reopt	Mu, Manting	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-3655.43445724; Eh
6-Aug-2022	/intermediates NaCo-3HMDS-XRD-Ben	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-3159.40249640; Eh
6-Aug-2022	/intermediates NaCo-Int-2brC6F5-HMDS-new	Mu, Manting	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2635.87850234; Eh
6-Aug-2022	/intermediates NaCo-Int-3C6F5b	Mu, Manting	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-2490.21730671; Eh
6-Aug-2022	/intermediates NaCo-Int-HMDS-2C6F5-disp-b	Mu, Manting	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2635.89688644; Eh
6-Aug-2022	/intermediates NaCoHMDS-prod-tC6F5-mono	Mu, Manting	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN	-2781.56404375; Eh
22-Aug-2022	/Me/singlet AcOH	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-228.675849164; Eh
22-Aug-2022	/Me/singlet Catalyst_OAc2_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2228.00528253; Eh
22-Aug-2022	/Me/singlet IM1_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2781.76837338; Eh
22-Aug-2022	/Me/singlet IM2_singlet	Guo, Wentao	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-2553.06535222; Eh
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

Showing results 41 to 60 of 123 < previous next >