Browsing by Author Andrew, Wang
Showing results 1 to 20 of 20
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Jun-2025 | CH4 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | 6-31g* | -40.48174761116672; Eh | |||
 | 7-Aug-2025 | ea_20250717_2as5l_GaH6N_NH3_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1982.55797506953513; Eh | |||
 | 7-Aug-2025 | ea_20250717_4z6j0_AlH6N_NH3_AlH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -300.37554218059597; Eh | |||
 | 7-Aug-2025 | ea_20250717_6obk1_NH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -56.47304535618169; Eh | |||
 | 7-Aug-2025 | ea_20250717_6xz32_BH6N_NH3_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -83.09161132627014; Eh | |||
 | 7-Aug-2025 | ea_20250717_8672w_BH6P_PH3_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -369.17112073201764; Eh | |||
 | 7-Aug-2025 | ea_20250717_8u4wx_PH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -342.58955391544612; Eh | |||
 | 7-Aug-2025 | ea_20250717_izr3b_AsH6B_AsH3_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2263.21829519116272; Eh | |||
 | 7-Aug-2025 | ea_20250717_jtuhz_AlH6P_PH3_AlH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -586.26642982187889; Eh | |||
 | 7-Aug-2025 | ea_20250717_mu3tv_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1926.07220247706755; Eh | |||
 | 7-Aug-2025 | ea_20250717_o58e4_AsGaH6_AsH3_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4162.48481255248225; Eh | |||
 | 7-Aug-2025 | ea_20250717_u101k_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -26.56065104151025; Eh | |||
 | 7-Aug-2025 | ea_20250717_ukn0o_AlH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -243.86036819063466; Eh | |||
 | 7-Aug-2025 | ea_20250717_zcrqr_AsH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2236.67991806007376; Eh | |||
 | 7-Aug-2025 | ea_20250717_zwa7d_AlAsH6_AsH3_AlH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2480.28750308149301; Eh | |||
 | 7-Aug-2025 | ea_20250717_zxih4_GaH6P_PH3_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -2268.48395615787740; Eh | |||
 | 7-Aug-2025 | ea_20250803_4q6nz_GaH6N_NH3_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1982.55797506953240; Eh | |||
 | 7-Aug-2025 | ea_20250803_xcmh4_BH6N_NH3_BH3_opt-freq_0_1 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -83.09161132627038; Eh | |||
 | 7-Aug-2025 | ea_20250807_00q0m_NH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -56.47266834258897; Eh | |||
 | 7-Aug-2025 | nh3_bh3_template | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -83.07405165708205; Eh |