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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | B_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.67216917; Eh | ||||
29-Sep-2021 | C_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.66614294; Eh | ||||
1-Dec-2021 | TS59 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X; UCCSD | GEN AUG-CC-PVTZ | -362.3539348; Eh | ||||
1-Dec-2021 | TS9 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X; UCCSD | GEN AUG-CC-PVTZ | -362.3959771; Eh | ||||
1-Dec-2021 | MIN117 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0794509; Eh | ||||
1-Dec-2021 | TS328 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X; UCCSD | GEN AUG-CC-PVTZ | -362.3074278; Eh | ||||
1-Dec-2021 | MIN132 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0656545; Eh | ||||
1-Dec-2021 | MIN22 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.1065065; Eh | ||||
1-Dec-2021 | PR251 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X; UCCSD | GEN AUG-CC-PVTZ | -269.0531961; Eh | ||||
1-Dec-2021 | PR409 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X; UCCSD | GEN AUG-CC-PVTZ | -270.3146575; Eh |
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- 1360 Homogeneous catalysis
- 1089 Carbon dioxide fixation
- 832 Reaction mechanisms
- 723 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
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