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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2022 | Post-reactive_complex_–_TS9_(int2’) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.80425467; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS7_(int4) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.300260054; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS9_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.81598258; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS8_(int4) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.297802925; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS8_(3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.307582528; Eh | |||
 | 20-May-2022 | Transition_state_–_TS9 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1041.77449978; Eh | |||
 | 20-May-2022 | Transition_state_–_TS8 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.262953016; Eh | |||
 | 18-Mar-2022 | adduct_HCOO-TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -707.171825027; Eh | |||
 | 18-Mar-2022 | adduct_CO2-TEOA | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GENECP | -706.451442034; Eh | |||
 | 18-Mar-2022 | TS3-4a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1890.23473587; Eh |
Results 271-280 of 908 (Search time: 0.001 seconds).