Showing results 5042 to 5061 of 5064
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-22-ts-int2-int5t/unlig-pdoh2-22-ts-int2-int5t-orcasp unlig-pdoh2-22-ts-int2-int5t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43422617; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-23-int5t/unlig-pdoh2-23-int5t-opt unlig-pdoh2-23-int5t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06923495; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-23-int5t/unlig-pdoh2-23-int5t-orcasp unlig-pdoh2-23-int5t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.43939697; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-opt unlig-pdoh2-24-ts-int5t-int6t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.04671749; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-orcasp unlig-pdoh2-24-ts-int5t-int6t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.42305198; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-25-int6t/unlig-pdoh2-25-int6t-opt unlig-pdoh2-25-int6t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.06475890; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-25-int6t/unlig-pdoh2-25-int6t-orcasp unlig-pdoh2-25-int6t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.44659375; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-opt unlig-pdoh2-26-int6t-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.36063575; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-orcasp unlig-pdoh2-26-int6t-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.69283723; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.35565321; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-orcasp unlig-pdoh2-27-ts-int6t-int7t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.68172157; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-opt unlig-pdoh2-28-int7t-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.37477534; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-orcasp unlig-pdoh2-28-int7t-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.70736578; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31221427; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-orcasp unlig-pdoh2-29-int7t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77571187; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.29814302; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-orcasp unlig-pdoh2-30-ts-int7t-int8t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.74441561; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-opt unlig-pdoh2-31-int8t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35058682; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-orcasp unlig-pdoh2-31-int8t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.80736800; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.41408600; Eh | | | |
