ioChem-BD Browse - UdG: Browsing Browse

Browsing by Subject Hydroxylation

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 170 to 189 of 199 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TS_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-109.0498481; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TSprim_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.0414472; Eh
23-Jun-2020	/extendedQM H6H_ONIOM_ES_extended	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-235.2462781; Eh
23-Jun-2020	/extendedQM H6H_ONIOM_HAT1-C6_extended	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-229.684588; Eh
23-Jun-2020	/extendedQM H6H_ONIOM_HAT1-C7_extended	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-231.3505186; Eh
23-Jun-2020	H6H_HAT1_C7_piChannel	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-222.5232595; Eh
23-Jun-2020	H6H_ONIOM_ES	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-236.350199; Eh
23-Jun-2020	H6H_ONIOM_HAT1-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-226.5627083; Eh
23-Jun-2020	H6H_ONIOM_HAT1-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-229.6056239; Eh
23-Jun-2020	H6H_ONIOM_HAT1-C7pi	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-222.5232595; Eh
23-Jun-2020	H6H_ONIOM_HAT2-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-139.4314116; Eh
23-Jun-2020	H6H_ONIOM_HAT2-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-107.6871372; Eh
23-Jun-2020	H6H_ONIOM_P_H	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-20.4733895; Eh
23-Jun-2020	H6H_ONIOM_P_OH-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-120.8049891; Eh
23-Jun-2020	H6H_ONIOM_P_OH-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-145.9285437; Eh
23-Jun-2020	H6H_ONIOM_RI-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-116.2352725; Eh
23-Jun-2020	H6H_ONIOM_RI-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-116.6825587; Eh
23-Jun-2020	H6H_ONIOM_RI-C7pi	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-121.5556096; Eh
23-Jun-2020	H6H_ONIOM_TS_OH-C6	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.6636483; Eh
23-Jun-2020	H6H_ONIOM_TS_OH-C7	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-110.4623288; Eh

Showing results 170 to 189 of 199 < previous next >