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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2025 | H_35_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVPP | -1000.3880385; Eh | |||
 | 31-Mar-2025 | H_35_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -1000.4070605; Eh | |||
 | 31-Mar-2025 | H_36_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -999.768389786; Eh | |||
 | 31-Mar-2025 | H_36_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -999.854829560; Eh | |||
 | 31-Mar-2025 | H_36_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVPP | -1000.3494197; Eh | |||
 | 31-Mar-2025 | H_36_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -1000.4403689; Eh | |||
 | 31-Mar-2025 | H_37_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -999.761305200; Eh | |||
 | 31-Mar-2025 | H_37_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -999.851136453; Eh | |||
 | 31-Mar-2025 | H_37_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | DEF2TZVPP | -1000.3364152; Eh | |||
 | 31-Mar-2025 | H_37_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -1000.4350472; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_m_ts | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1688.40662029; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_m_ts_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1690.1551053; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1688.45806394; Eh | |||
 | 2-Aug-2023 | hbtp_ox_p_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1690.2052404; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15052890; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_pp_ts | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | DEF2SVP | -1612.11946267; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_pp_ts_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.7742081; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pm_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8044769; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_opt | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -1612.15474067; Eh | |||
 | 2-Aug-2023 | hbtp_scholl_pp_spe | Artigas, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1613.8086974; Eh |