Browsing by Author Artigas, Albert
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | /OPTFREQ C1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.56929301; Eh | ||||
3-Oct-2019 | /OPTFREQ C1P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | - | - | -3240.51254562; Eh | ||||
3-Oct-2019 | /OPTFREQ C2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | - | -3240.51974548; Eh | ||||
3-Oct-2019 | /OPTFREQ C2P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | - | -3240.51908980; Eh | ||||
3-Oct-2019 | /OPTFREQ C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.54336634; Eh | ||||
3-Oct-2019 | /OPTFREQ C3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | - | -3240.50181365; Eh | ||||
3-Oct-2019 | /OPTFREQ C60 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2286.42775672; Eh | ||||
3-Oct-2019 | /OPTFREQ CATALYST | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -1414.66453140; Eh | ||||
3-Oct-2019 | /OPTFREQ DIYNE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -954.025450047; Eh | ||||
3-Oct-2019 | /OPTFREQ PRODUCT | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3240.56930474; Eh | ||||
12-Jun-2019 | /OPTFREQ PRODUCT_3AA | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1531.07078434; Eh | ||||
12-Jun-2019 | /OPTFREQ PRODUCT_3AAP | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1531.07226131; Eh | ||||
12-Jun-2019 | /OPTFREQ PRODUCT_4A | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | - | -1185.18364791; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.21402902; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A1A2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -2368.75661508; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A2A3 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.25695814; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A2A3PP_ENDO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.08087398; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A2A3PP_EXO | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4020.08043852; Eh | ||||
12-Jun-2019 | /OPTFREQ TS_A3A4 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.25400838; Eh | ||||
3-Oct-2019 | /OPTFREQ TS_A3A4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4655.27451617; Eh |