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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2023 | t7h_mmm_pmm_opt_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -2534.11011575; Eh | |||
 | 30-Jan-2023 | t7h_mmm_pmm_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -2536.7100187; Eh | |||
 | 30-Jan-2023 | ni_picyne_3_int_2_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.24877916; Eh | |||
 | 30-Jan-2023 | picene_BrH_O | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -3495.64920814; Eh | |||
 | 30-Jan-2023 | picene_Br_OH | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2TZVP | -3495.63571230; Eh | |||
 | 30-Jan-2023 | ni_picyne_3_int_2_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.1206112; Eh | |||
 | 30-Jan-2023 | ni_picyne_3_int_4_opt | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -4042.26314856; Eh | |||
 | 30-Jan-2023 | ni_picyne_3_int_4_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.1381464; Eh | |||
 | 30-Jan-2023 | ni_picyne_3_ts_1_spe | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -4045.0976951; Eh | |||
 | 20-Sep-2023 | hbtp_mpp_pmm_ts | Artigas Ruf, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1613.28549936; Eh |
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