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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2026 | C_30_P_1_30_F_1_P_1_30_F_1_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -441.60957752; Eh | |||
 | 28-Feb-2026 | C_30_P_1_30_F_P_1_30_F_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -541.52920788; Eh | |||
 | 28-Feb-2026 | C_2_R_1_2_R_1_2_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -77.33144970; Eh | |||
 | 19-Mar-2025 | napropamide_CONF24_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -866.0112569; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF30_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -939.8396342; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF2_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -939.8530399; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -939.8614356; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF30_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -939.8614347; Eh | |||
 | 19-Mar-2025 | naproanilide_CONF32_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -939.8396347; Eh | |||
 | 19-Mar-2025 | napropamide_CONF2_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -866.0130097; Eh |
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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