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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | clomeprop_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1744.46366845; Eh | |||
 | 23-Mar-2025 | ametryn_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1025.29936811; Eh | |||
 | 22-May-2025 | /79 79_2COOMe_add1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1038.6911774; Eh | |||
| 22-May-2025 | /79 79_2COOMe_add2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP DEF2TZVPP | -1038.6211524; Eh | |||
| 22-May-2025 | /79 79_2COOMe_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -1038.6153957; Eh | |||
| 22-May-2025 | /78 78_TMA_TS | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP DEF2TZVPP | -651.7704061; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF9_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.14541657; Eh | |||
 | 19-Mar-2025 | benazolin_ethyl_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1564.14538155; Eh | |||
 | 19-Mar-2025 | chloramben_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1395.44777566; Eh | |||
 | 19-Mar-2025 | chloramben_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1395.44830638; Eh |
Results 381241-381250 of 402241 (Search time: 0.208 seconds).
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- 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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