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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Dec-2021 | PR155 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -323.8857545; Eh | |||
![]() | 1-Dec-2021 | CH2 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -39.0645694; Eh | |||
![]() | 29-Sep-2021 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -188.339412219; Eh | |||
![]() | 6-Apr-2022 | /6_Wells-Dawson/Mo/X=Si/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -5894.0027832; Eh | |||
![]() | 6-Apr-2022 | /6_Wells-Dawson/W/X=P/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -5905.0279303; Eh | |||
![]() | 6-Apr-2022 | /5_Keggin/Mo/X=P/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -4174.88825215; Eh | |||
![]() | 6-Apr-2022 | /5_Keggin/Mo/X=Al/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3825.8068817; Eh | |||
![]() | 6-Apr-2022 | /5_Keggin/Nb/X=Si/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -3990.196762; Eh | |||
![]() | 6-Apr-2022 | /5_Keggin/Nb/X=P/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -4041.9918524; Eh | |||
![]() | 6-Apr-2022 | /1_Lindqvist/W/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1835.1367319; Eh |
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Subject
- 1328 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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