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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 A7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.29222383; Eh | ||||
3-Oct-2019 | /OPTFREQ C3P | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | - | -3240.50181365; Eh | ||||
3-Oct-2019 | /OPTFREQ PRODUCT | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -3240.56930474; Eh | ||||
3-Oct-2019 | /OPTFREQ A3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4655.28487436; Eh | ||||
3-Oct-2019 | /OPTFREQ C1 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.56929301; Eh | ||||
3-Oct-2019 | /OPTFREQ C3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -3240.54336634; Eh | ||||
3-Oct-2019 | /OPTFREQ DIYNE | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -954.025450047; Eh | ||||
2-Oct-2021 | /lin/ox1 z_lin_t_47_1_100-010 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1025.837023; Eh | ||||
2-Oct-2021 | /lin/ox2 s_lin_t_47_2_101-110 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1024.6107334; Eh | ||||
2-Oct-2021 | /lin/ox3 d_lin_t_37_3_111-111 | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | 6-311G(D,P) | -1023.3781737; Eh |
Results 121-130 of 1202 (Search time: 0.001 seconds).