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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2018 | /upload/Me_oDCB A | dos Passos Gomes, Gabriel | Gaussian; 09; AM64L-G09RevC.01 | Geometry optimization Minimum | RM062X | - | -1227.31668289; Eh | |||
| 29-Jun-2018 | /upload/Me_oDCB D | dos Passos Gomes, Gabriel | Gaussian; 09; AM64L-G09RevC.01 | Geometry optimization Minimum | RM062X | - | -1227.35045127; Eh | |||
| 29-Jun-2018 | /upload/Me_oDCB B | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | RM062X | - | -1227.27969329; Eh | |||
| 29-Jun-2018 | /upload/TBD C_TS | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -608.162791030; Eh | |||
| 29-Jun-2018 | /upload/Me_oDCB B_TS | dos Passos Gomes, Gabriel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | - | - | -1689.11875637; Eh | |||
| 29-Jun-2018 | /upload/Me_oDCB B1_TS | dos Passos Gomes, Gabriel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | - | - | -1689.04189703; Eh | |||
| 29-Jun-2018 | /upload/TBD B_TS_TBD | dos Passos Gomes, Gabriel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -841.537721311; Eh | |||
| 29-Jun-2018 | /upload/TBD allene | dos Passos Gomes, Gabriel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -402.909756316; Eh | |||
| 29-Jun-2018 | /upload/TBD alkyne | dos Passos Gomes, Gabriel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -402.907935162; Eh | |||
| 29-Jun-2018 | /upload B | dos Passos Gomes, Gabriel | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM062X | - | -402.907939999; Eh |
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