Showing results 5029 to 5048 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-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-opt unlig-pdoh2-16-int6c-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.41515836; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-16-int6c-h2o/unlig-pdoh2-16-int6c-h2o-orcasp unlig-pdoh2-16-int6c-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73944146; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-opt unlig-pdoh2-17-ts-int6c-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39621132; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-orcasp unlig-pdoh2-17-ts-int6c-int7c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71073644; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-opt unlig-pdoh2-18-int7c-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.41593099; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-18-int7c-boh3/unlig-pdoh2-18-int7c-boh3-orcasp unlig-pdoh2-18-int7c-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.73551540; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-opt unlig-pdoh2-19-int7c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.35923748; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-19-int7c/unlig-pdoh2-19-int7c-orcasp unlig-pdoh2-19-int7c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.80926136; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-opt unlig-pdoh2-20-ts-int7c-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.31140961; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-20-ts-int7c-int8c/unlig-pdoh2-20-ts-int7c-int8c-orcasp unlig-pdoh2-20-ts-int7c-int8c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.75317164; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-opt unlig-pdoh2-21-int8c-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.32595244; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-21-int8c/unlig-pdoh2-21-int8c-orcasp unlig-pdoh2-21-int8c-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77404435; Eh | | | |
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-22-ts-int2-int5t/unlig-pdoh2-22-ts-int2-int5t-opt unlig-pdoh2-22-ts-int2-int5t-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.05938171; Eh | | | |
 | 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 | | | |
