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Collection's Items (Sorted by Submit Date in Descending order): 41 to 60 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-opt 3e_pcy3_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.06391686; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-orcasp 3e_pcy3_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1800.00381405; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne01-ecrxt/3e-pcy3-6cne01-ecrxt-opt 3e_pcy3_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.99642954; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne01-ecrxt/3e-pcy3-6cne01-ecrxt-orcasp 3e_pcy3_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.52343859; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne02-ts-ecrxt-ec1/3e-pcy3-6cne02-ts-ecrxt-ec1-opt 3e_pcy3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.97879850; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne02-ts-ecrxt-ec1/3e-pcy3-6cne02-ts-ecrxt-ec1-orcasp 3e_pcy3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.49957777; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-opt 3e_pcy3_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.98911148; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-orcasp 3e_pcy3_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.50150514; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne04-ts-ec1-ec2/3e-pcy3-6cne04-ts-ec1-ec2-opt 3e_pcy3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.98319253; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne04-ts-ec1-ec2/3e-pcy3-6cne04-ts-ec1-ec2-orcasp 3e_pcy3_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.50196331; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-opt 3e_pcy3_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2212.04049625; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne05-ec2/3e-pcy3-6cne05-ec2-orcasp 3e_pcy3_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.57231315; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-opt 3e_pcy3_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.35099314; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne06-ec2-h2o/3e-pcy3-6cne06-ec2-h2o-orcasp 3e_pcy3_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.83546682; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne07-ts-ec2-ec3/3e-pcy3-6cne07-ts-ec2-ec3-opt 3e_pcy3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.33931350; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne07-ts-ec2-ec3/3e-pcy3-6cne07-ts-ec2-ec3-orcasp 3e_pcy3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.82573315; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-opt 3e_pcy3_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2288.34998666; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-orcasp 3e_pcy3_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.83495294; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne12-etrxt/3e-pcy3-6cne12-etrxt-opt 3e_pcy3_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2212.00065816; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne12-etrxt/3e-pcy3-6cne12-etrxt-orcasp 3e_pcy3_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2209.53228883; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 41 to 60 of 3208
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- 1604 RPBEPBE