Browsing by Author Habets, Thomas
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | CO2 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -188.581209604; 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 | Imine_(3) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -445.052256955; 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 | 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 | Post-reactive_complex_–_TS1_(int1) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.321491412; Eh | |||
 | 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 | Post-reactive_complex_–_TS3_(int2) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.315294963; Eh | |||
 | 20-May-2022 | Post-reactive_complex_–_TS4_(int1) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.327108556; 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 | 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 | 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 | 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 | Pre-reactive_complex_–_TS1 | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.313340290; 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 | 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 | Pre-reactive_complex_–_TS2_(int1) | Habets, Thomas | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311++G(D,P) | -867.319488050; Eh |