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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2022 | Transition_state_–_TS1 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.246576876; Eh | |||
 | 20-May-2022 | Transition_state_–_TS2 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.282800872; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS6_(int3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.323564487; 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_–_TS7_(int3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.320823658; 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 | Pre-reactive_complex_–_TS6_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.309407199; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS5_(2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.330127362; 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 | |||
 | 20-May-2022 | Transition_state_–_TS7 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.275100057; Eh |
Results 11-20 of 39 (Search time: 0.001 seconds).