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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | /ACET/SPE BENZENE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -232.2844464; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.2778702; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C3C4 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.2674415; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C5 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7026143; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C5C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.700525; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C6 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7448697; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C6C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7315777; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -802.7570172; Eh | |||
 | 3-Oct-2019 | /ACET/SPE C9 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -725.3037516; Eh | |||
 | 3-Oct-2019 | /ACET/SPE PPH3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1036.4227442; Eh | |||
 | 3-Oct-2019 | /ACET/SPE WILKINSON | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -3679.9782441; Eh | |||
 | 9-Sep-2016 | acetic | Otten, Edwin | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | |||
 | 9-Sep-2016 | Acetic_acid | Phung, Quan | Molcas; 8.0 | Geometry optimization | DFT | ANO-S | - | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) DHI-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1325.20473245; Eh | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1323.95248295; Eh | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-311G(D,P) | -1324.57632863; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.93415064; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(5-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.56238728; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(6-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.55800629; Eh |