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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne04-ts-ec1-ec2/3t-tbujohnphos-6cne04-ts-ec1-ec2-orcasp 3t_tbujohnphos_6cne04_ts_ec1_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.87204536; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne03-ec1/3t-tbujohnphos-6cne03-ec1-orcasp 3t_tbujohnphos_6cne03_ec1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.88621201; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne01-ecrxt/3t-tbujohnphos-6cne01-ecrxt-orcasp 3t_tbujohnphos_6cne01_ecrxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.90206066; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-orcasp 3t_tbujohnphos_6cn21_t4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1872.38527657; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn17-ts-t2-t3/3t-tbujohnphos-6cn17-ts-t2-t3-opt 3t_tbujohnphos_6cn17_ts_t2_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.54851591; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-opt 3t_tbujohnphos_6cn20_ts_t3_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.48943461; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-opt 3t_tbujohnphos_6cn18_t3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2126.57086098; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn21-t4/3t-tbujohnphos-6cn21-t4-opt 3t_tbujohnphos_6cn21_t4
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.51903520; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn19-t3/3t-tbujohnphos-6cn19-t3-opt 3t_tbujohnphos_6cn19_t3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1874.51811500; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn17-ts-t2-t3/3t-tbujohnphos-6cn17-ts-t2-t3-orcasp 3t_tbujohnphos_6cn17_ts_t2_t3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2124.29913757; Eh
Results 5331-5340 of 5823 (Search time: 0.003 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