ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Author Torrence, Ian

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 41 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Feb-2026	/Ammonia_theozyme_models Labda-en-cation_with_ammonia_as_a_theoretical_base	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1298.97569363; Eh
7-Feb-2026	/Ammonia_theozyme_models Product_2	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31G(D,P)	-1298.96772582; Eh
7-Feb-2026	/Ammonia_theozyme_models TS_Labda-en-cation-Product2	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31G(D,P)	-1298.95971168; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Bicycle TS	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.94949126; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Bicycle TS IRCf product: bicycle intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.98436811; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Bicycle TS IRCr product: EEE-GGPP	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96090279; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Monocycle TS	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.94845539; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Monocycle TS IRCf product: EEE-GGPP	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96000703; Eh
1-Apr-2026	/EEE-GGPP isomer calculations GGPP-Monocycle TS IRCr product: monocycle intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96710263; Eh
1-Apr-2026	/EEE-GGPP isomer calculations Monocycle-Bicycle TS	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.96695647; Eh
1-Apr-2026	/EEE-GGPP isomer calculations Monocycle-Bicycle TS IRCf product: bicycle intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.98643800; Eh
1-Apr-2026	/EEE-GGPP isomer calculations Monocycle-Bicycle TS IRCr product: monocycle intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96710261; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Bicycle IRCf product: EZE-GGPP	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.95889742; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Bicycle IRCr product: bicyclic intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.98573042; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Bicycle TS concerted	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.94779554; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Monocycle TS1	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.94891301; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Monocycle TS1 IRCf product: monocyclic intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96736287; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Monocycle TS1 IRCr product: GGPP	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96019357; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Monocycle TS2	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-1298.95517621; Eh
1-Apr-2026	/EZE-GGPP isomer calculations GGPP-Monocycle TS2 IRCf product: monocyclic intermediate	Torrence, Ian	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1298.96963100; Eh

Showing results 1 to 20 of 41 next >