Browsing by Author Artigas Ruf, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 |