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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-16-t2-h2o/9f-pcpr3-16-t2-h2o-orcasp 9f-pcpr3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.21427983; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-15-t2/9f-pcpr3-15-t2-orcasp 9f-pcpr3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.95893233; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-13-t1/9f-pcpr3-13-t1-orcasp 9f-pcpr3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.93951488; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1/9f-pcpr3-12-ts-rxt-t1-opt 9f-pcpr3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.49270650; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-10-ts-c3-c4/9f-pcpr3-10-ts-c3-c4-opt 9f-pcpr3-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.75457027; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-11-c4/9f-pcpr3-11-c4-opt 9f-pcpr3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.77699449; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-09-c3/9f-pcpr3-09-c3-opt 9f-pcpr3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1356.79651418; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1/9f-pcpr3-12-ts-rxt-t1-orcasp 9f-pcpr3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92462981; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-10-ts-c3-c4/9f-pcpr3-10-ts-c3-c4-orcasp 9f-pcpr3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1355.25213368; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-08-c3-boh3/9f-pcpr3-08-c3-boh3-orcasp 9f-pcpr3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1607.25014266; Eh |
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