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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee05-ec2/3m-cyjohnphos-6omee05-ec2-opt 3m_cyjohnphos_6omee05_ec2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2461.29949207; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6omee02_ts_ecrxt_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.49336558; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee04-ts-ec1-ec2/3m-cyjohnphos-6omee04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6omee04_ts_ec1_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.49142217; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-orcasp 3m_cyjohnphos_6omee01_ecrxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.50654197; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-orcasp 3m_cyjohnphos_6omee03_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.50280449; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee05-ec2/3m-cyjohnphos-6omee05-ec2-orcasp 3m_cyjohnphos_6omee05_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.56723990; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-opt 3m_cyjohnphos_6ome20_ts_t3_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2051.29512491; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-opt 3m_cyjohnphos_6ome18_t3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2303.38994647; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-opt 3m_cyjohnphos_6omee01_ecrxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2461.24748254; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-opt 3m_cyjohnphos_6ome21_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2051.32820736; Eh
Results 5401-5410 of 5823 (Search time: 0.004 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
