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Showing results 21 to 40 of 64 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Nov-2020	/DPC/direct CAS_DPC_direct_P_H2	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	41.8972671; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-81.2517094; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_RI	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-104.081052; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_TS_H1	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-261.0210478; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_TS_H2	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-102.0284163; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_TS_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-102.3620835; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_P_H2	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	32.3102884; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_P_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-113.8205678; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_Pprim_OH	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-101.0602341; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_RI	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-105.706899; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_RIprim	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-114.9243331; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_S	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-266.3138109; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TS_H1	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-259.6873073; Eh
2-Nov-2020	/DPC/re-position CAS_DPC_re-position_TS_H2	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-103.1793484; Eh
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

Showing results 21 to 40 of 64 < previous next >