Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_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_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_20250807_00q0m_NH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -56.47266834258897; 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 | nh3_bh3_template | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -83.07405165708205; Eh | |||
 | 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_o58e4_AsGaH6_AsH3_GaH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4162.48481255248225; Eh |
Results 1-10 of 20 (Search time: 0.003 seconds).