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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2026 | C_33_P_1_33_F_P_1_33_F_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -698.43810773; Eh | |||
 | 28-Feb-2026 | C_33_P_1_33_F_1_P_1_33_F_1_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -598.48447318; Eh | |||
 | 28-Feb-2026 | C_32_R_1_32_R_1_32_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -533.94540454; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_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) | -1899.6318275; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF7_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) | -1899.6308493; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF1_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) | -1899.6318259; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_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) | -504.5037429; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF3_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) | -504.5037858; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF11_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) | -504.4883448; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF31_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) | -504.4882827; Eh |
Results 383111-383120 of 397867 (Search time: 0.269 seconds).
Discover
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
- next >