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Showing results 1339 to 1358 of 4467 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2022	dmbutanoic_VII-S1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.3757232; Eh
28-Jul-2022	dmbutanoic_VII-S2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.3956941; Eh
2-Nov-2020	/DPC/direct CAS_DPC_direct_ES	Wojdyła, Zuzanna	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-267.1498079; Eh
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
6-Apr-2023	/electrochem frq_opt_bc2f53_re_-1_2	Martins, Frederico	Orca; 5.0.2; RELEASE	Single point Minimum	DFT	def2-TZVP	-5012.45237743; Eh

Showing results 1339 to 1358 of 4467 < previous next >