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Browsing by Author Artigas Ruf, Albert

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2023	7_helicene_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1152.88090721; Eh
20-Sep-2023	hbtp_mmm_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1613.31367946; Eh
20-Sep-2023	hbtp_mmm_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9727599; Eh
20-Sep-2023	hbtp_mmm_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2SVP	-1613.31367932; Eh
20-Sep-2023	hbtp_mpp_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1613.30555865; Eh
20-Sep-2023	hbtp_mpp_pmm_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9451714; Eh
20-Sep-2023	hbtp_mpp_pmm_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	DEF2SVP	-1613.28549936; Eh
20-Sep-2023	hbtp_mpp_pmm_ts	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	DEF2SVP	-1613.28549936; Eh
20-Sep-2023	hbtp_mpp_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9645285; Eh
20-Sep-2023	hbtp_mpp_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2SVP	-1613.30555865; Eh
20-Sep-2023	hbtp_pmm_mmm_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9216824; Eh
20-Sep-2023	hbtp_pmm_mmm_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	DEF2SVP	-1613.26204074; Eh
20-Sep-2023	hbtp_pmm_mmm_ts	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	DEF2SVP	-1613.26204074; Eh
20-Sep-2023	hbtp_pmm_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1613.30555866; Eh
20-Sep-2023	hbtp_pmm_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9645286; Eh
20-Sep-2023	hbtp_pmm_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Minimum	RwB97XD	DEF2SVP	-1613.30555865; Eh
20-Sep-2023	hbtp_ppp_mpp_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1614.9216811; Eh
20-Sep-2023	hbtp_ppp_mpp_temp	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2SVP	-1613.26204065; Eh
20-Sep-2023	hbtp_ppp_mpp_ts	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	DEF2SVP	-1613.26204065; Eh
20-Sep-2023	hbtp_ppp_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	DEF2SVP	-1613.31366924; Eh

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