Browsing by Author Habets, Thomas
Showing results 21 to 39 of 39
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2022 | Pre-reactive_complex_–_TS3 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.308117418; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS4_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.309987541; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS5_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.309947047; 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 | 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_–_TS9_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.81598258; Eh | |||
 | 20-May-2022 | Propylamine | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -174.486149169; Eh | |||
 | 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_–_TS10 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1041.77693742; Eh | |||
 | 20-May-2022 | Transition_state_–_TS11 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1100.92377227; 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 | Transition_state_–_TS3 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.263348827; Eh | |||
 | 20-May-2022 | Transition_state_–_TS4 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.258409831; Eh | |||
 | 20-May-2022 | Transition_state_–_TS5 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.253321669; Eh | |||
 | 20-May-2022 | Transition_state_–_TS6 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -867.234847344; 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 | |||
 | 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_–_TS9 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311++G(D,P) | -1041.77449978; Eh |