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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2021 | TS104 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0109101; Eh | ||||
1-Dec-2021 | TS167 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -362.9590808; Eh | ||||
1-Dec-2021 | TS468 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -362.9486557; Eh | ||||
1-Dec-2021 | TS190 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.018416; Eh | ||||
1-Dec-2021 | MIN95 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0706265; Eh | ||||
1-Dec-2021 | MIN721 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0105532; Eh | ||||
1-Dec-2021 | MIN86 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0650445; Eh | ||||
1-Dec-2021 | MIN3 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.1345663; Eh | ||||
1-Dec-2021 | MIN4 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.16118; Eh | ||||
1-Dec-2021 | TS81 | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X; RCCSD | GEN AUG-CC-PVTZ | -363.0320451; Eh |
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Subject
- 65 astrochemistry
- 65 indole
- 65 pyrolysis
Method
- 65 RCCSD