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Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-orcasp 3e_pcy3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.64016678; 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_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 |
Results 5821-5830 of 5842 (Search time: 0.008 seconds).