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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_–_TS2_(2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.345097824; Eh | |||
 | 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_–_TS10_(int2’) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.81127498; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS10_(int3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1041.82921096; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS11_(int3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1101.00632817; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS11_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -1100.99854951; Eh | |||
 | 20-May-2022 | Hydroxyoxazolidone_(2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -633.654165315; Eh | |||
 | 20-May-2022 | Butanol | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -233.665638247; Eh | |||
 | 20-May-2022 | Oxo-carbonate_from_butanol | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -692.812595913; Eh | |||
 | 20-May-2022 | Pre-reactive_complex_–_TS1 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.313340290; Eh |
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