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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-opt 3g-ptbu2cy-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.45374576; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-23-ts-c5-c6/3g-ptbu2cy-23-ts-c5-c6-orcasp 3g-ptbu2cy-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.49783639; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-orcasp 3g-ptbu2cy-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.58127380; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-22-c5/3g-ptbu2cy-22-c5-orcasp 3g-ptbu2cy-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.54805521; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-orcasp 3g-ptbu2cy-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.52123798; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-21-t4/3g-ptbu2cy-21-t4-orcasp 3g-ptbu2cy-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.61657593; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-opt 3g-ptbu2cy-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.44627038; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-16-t2-h2o/3g-ptbu2cy-16-t2-h2o-opt 3g-ptbu2cy-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.47414629; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-opt 3g-ptbu2cy-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1555.39386190; Eh | |||
![]() | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-18-t3-boh3/3g-ptbu2cy-18-t3-boh3-opt 3g-ptbu2cy-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.47691465; Eh |
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